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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/ATF4-5aee83c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-5aee83c2/inputs/seq.fa: 1 curr_seq: _AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAGUGCUGUAGCUGUGUGUUCCAAUAAAUUAUUUUGUAGGGAAA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((......))).....((((.(((((....))))).)))).._ nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 294.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 294.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667997 (E_RNA) where: Base-Base interactions energy: -5.172 where: short stacking energy: -5.172 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 475.322 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -367.125089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554646 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -119.831 Base-Backbone interact. energy: 0.947 local terms energy: -123.524980 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 5.430 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -344.939860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.939860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369114 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.057 local terms energy: -130.926586 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -378.432937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.000518 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.303 local terms energy: -141.387593 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -378.624367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541173 (E_RNA) where: Base-Base interactions energy: -245.107 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.656 local terms energy: -134.778227 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -312.806520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.584870 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.344 local terms energy: -142.565132 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -277.859822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.859822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.568040 (E_RNA) where: Base-Base interactions energy: -169.030 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.102 local terms energy: -114.435957 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -314.520112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.506721 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.435 local terms energy: -113.935503 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -229.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.749547 (E_RNA) where: Base-Base interactions energy: -145.909 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.854 local terms energy: -92.986915 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 10.192 (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: 2 Temperature: 1.300000 Total energy: -253.303192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.303192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762595 (E_RNA) where: Base-Base interactions energy: -159.134 where: short stacking energy: -83.671 Base-Backbone interact. energy: 0.250 local terms energy: -104.878651 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -219.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.993135 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -59.199 Base-Backbone interact. energy: 0.092 local terms energy: -83.452777 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -438.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086538 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.116 local terms energy: -150.422846 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -420.394334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.962714 (E_RNA) where: Base-Base interactions energy: -280.309 where: short stacking energy: -128.968 Base-Backbone interact. energy: 0.189 local terms energy: -140.842683 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -367.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036190 (E_RNA) where: Base-Base interactions energy: -243.973 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.670 local terms energy: -132.392995 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -409.424387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.424387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.273624 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.077 local terms energy: -131.025410 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -36.377 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.806426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164616 (E_RNA) where: Base-Base interactions energy: -225.684 where: short stacking energy: -94.409 Base-Backbone interact. energy: -1.154 local terms energy: -131.326196 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 11.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -313.947822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.947822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.480872 (E_RNA) where: Base-Base interactions energy: -190.983 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.819 local terms energy: -130.678770 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -304.148001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.148001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427444 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.494 local terms energy: -111.209169 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 4.279 (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: 3 Temperature: 1.250000 Total energy: -271.798420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570579 (E_RNA) where: Base-Base interactions energy: -179.615 where: short stacking energy: -61.609 Base-Backbone interact. energy: -1.278 local terms energy: -95.677435 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 4.772 (S_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: -274.060935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217159 (E_RNA) where: Base-Base interactions energy: -167.959 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.869 local terms energy: -116.389986 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -241.990777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.990777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.443918 (E_RNA) where: Base-Base interactions energy: -161.168 where: short stacking energy: -66.604 Base-Backbone interact. energy: 0.870 local terms energy: -93.145009 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 11.453 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -460.823578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.004693 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.261 local terms energy: -152.215720 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -433.065613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.065613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652234 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -129.174 Base-Backbone interact. energy: 0.332 local terms energy: -144.268827 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -431.321127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.784213 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.241 local terms energy: -144.776118 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -34.866 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -357.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258912 (E_RNA) where: Base-Base interactions energy: -243.205 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.731 local terms energy: -119.322823 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -361.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.533126 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.149 local terms energy: -126.952212 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -334.712953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.712953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033893 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.378 local terms energy: -106.423084 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -304.637044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.637044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790592 (E_RNA) where: Base-Base interactions energy: -213.331 where: short stacking energy: -85.308 Base-Backbone interact. energy: -0.146 local terms energy: -95.313644 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -314.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725889 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -70.093 Base-Backbone interact. energy: 0.147 local terms energy: -102.643562 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -269.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718411 (E_RNA) where: Base-Base interactions energy: -164.263 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.311 local terms energy: -112.144769 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -246.800997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.800997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360039 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -75.678 Base-Backbone interact. energy: -0.269 local terms energy: -107.776302 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -467.133528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.133528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.779262 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.604 local terms energy: -155.197024 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -443.587185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.504841 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.066 local terms energy: -150.522105 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -421.779939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.779939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.562570 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -127.957 Base-Backbone interact. energy: -1.047 local terms energy: -136.893121 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -32.079 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -399.436162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.436162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.932581 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -114.625 Base-Backbone interact. energy: 0.583 local terms energy: -146.192146 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -375.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188774 (E_RNA) where: Base-Base interactions energy: -254.316 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.913 local terms energy: -125.960153 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -347.272882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085177 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.487 local terms energy: -123.845904 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -306.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.600969 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.387 local terms energy: -100.461141 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -324.303801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.303801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706069 (E_RNA) where: Base-Base interactions energy: -214.015 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.398 local terms energy: -111.292450 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -311.228733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.228733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.064214 (E_RNA) where: Base-Base interactions energy: -208.619 where: short stacking energy: -82.686 Base-Backbone interact. energy: -1.794 local terms energy: -109.651566 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -287.151737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.065490 (E_RNA) where: Base-Base interactions energy: -186.834 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.297 local terms energy: -103.933590 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -484.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.147753 (E_RNA) where: Base-Base interactions energy: -322.598 where: short stacking energy: -145.428 Base-Backbone interact. energy: 0.165 local terms energy: -161.714666 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -44.500 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -443.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.011373 (E_RNA) where: Base-Base interactions energy: -297.788 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.134 local terms energy: -148.089700 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -417.406177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.406177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.070505 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.866 local terms energy: -142.138631 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -408.219659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595568 (E_RNA) where: Base-Base interactions energy: -274.544 where: short stacking energy: -122.273 Base-Backbone interact. energy: -1.151 local terms energy: -132.900803 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -35.367 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -397.109954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.109954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836547 (E_RNA) where: Base-Base interactions energy: -255.379 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.148 local terms energy: -142.309968 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -321.797148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.797148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.575959 (E_RNA) where: Base-Base interactions energy: -207.478 where: short stacking energy: -86.701 Base-Backbone interact. energy: -2.159 local terms energy: -114.938840 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -338.272418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499070 (E_RNA) where: Base-Base interactions energy: -214.440 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.957 local terms energy: -125.102195 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -281.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.129096 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -82.302 Base-Backbone interact. energy: -0.443 local terms energy: -93.091726 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -336.944156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.944156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.321488 (E_RNA) where: Base-Base interactions energy: -216.597 where: short stacking energy: -85.164 Base-Backbone interact. energy: -1.447 local terms energy: -120.276628 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -298.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.046780 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.396 local terms energy: -117.084903 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 4.855 (S_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: -486.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295659 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.589 local terms energy: -161.640944 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -43.904 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -448.916739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.234508 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -133.288 Base-Backbone interact. energy: 1.210 local terms energy: -154.742557 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -39.732 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: 7 Temperature: 1.000000 Total energy: -392.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019196 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -112.810 Base-Backbone interact. energy: -1.193 local terms energy: -146.526766 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -414.076418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.076418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.404272 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -118.210 Base-Backbone interact. energy: -1.027 local terms energy: -133.870070 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.645 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -392.201391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.201391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.944165 (E_RNA) where: Base-Base interactions energy: -268.937 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.125 local terms energy: -123.882055 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -340.296515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.296515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.553385 (E_RNA) where: Base-Base interactions energy: -227.443 where: short stacking energy: -100.692 Base-Backbone interact. energy: 0.935 local terms energy: -118.045906 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 4.257 (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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -367.624563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410989 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -104.056 Base-Backbone interact. energy: 0.648 local terms energy: -120.254375 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -29.957 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -359.527466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.071125 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -107.689 Base-Backbone interact. energy: 0.524 local terms energy: -128.586349 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -27.608 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -278.345576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.345576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853074 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.537 local terms energy: -99.496339 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -285.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464368 (E_RNA) where: Base-Base interactions energy: -179.224 where: short stacking energy: -81.805 Base-Backbone interact. energy: -1.141 local terms energy: -110.099144 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.223874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377549 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.155 local terms energy: -159.230318 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -483.378707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631822 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.720 local terms energy: -146.320764 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -399.115669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.115669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.391810 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -109.329 Base-Backbone interact. energy: -2.359 local terms energy: -139.297033 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -438.080119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.080119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.536290 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.224 local terms energy: -162.339608 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -45.684 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -372.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.414744 (E_RNA) where: Base-Base interactions energy: -244.017 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.156 local terms energy: -132.241356 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 4.132 (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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -405.589132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.589132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.107289 (E_RNA) where: Base-Base interactions energy: -275.124 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.127 local terms energy: -131.856686 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -399.689536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935049 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -109.499 Base-Backbone interact. energy: 0.933 local terms energy: -146.849149 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -367.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991201 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -112.220 Base-Backbone interact. energy: 0.166 local terms energy: -105.882939 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -351.638311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063354 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.605 local terms energy: -103.572670 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -30.018 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -263.719879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.254468 (E_RNA) where: Base-Base interactions energy: -185.262 where: short stacking energy: -61.844 Base-Backbone interact. energy: -1.531 local terms energy: -79.462163 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -465.630659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.630659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884272 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.170 local terms energy: -156.314661 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -43.592 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -477.519642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740263 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.343 local terms energy: -154.816739 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -44.814 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -417.868840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.868840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.357448 (E_RNA) where: Base-Base interactions energy: -279.612 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.718 local terms energy: -142.027386 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -436.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.657931 (E_RNA) where: Base-Base interactions energy: -293.788 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.322 local terms energy: -143.548054 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -396.952825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.952825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639250 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -119.629 Base-Backbone interact. energy: 1.729 local terms energy: -139.905005 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -409.424704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.424704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.244565 (E_RNA) where: Base-Base interactions energy: -278.746 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.023 local terms energy: -132.474786 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -375.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.575909 (E_RNA) where: Base-Base interactions energy: -254.344 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.239 local terms energy: -120.992959 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -26.562 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -347.834094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.834094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.015520 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -104.979 Base-Backbone interact. energy: 0.324 local terms energy: -122.927003 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -321.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.972190 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.500 local terms energy: -106.365445 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -311.842004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.842004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.718453 (E_RNA) where: Base-Base interactions energy: -205.352 where: short stacking energy: -93.857 Base-Backbone interact. energy: -1.212 local terms energy: -108.154563 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -500.987268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.987268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127944 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.534 local terms energy: -164.478348 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.544 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: 10 Temperature: 0.950000 Total energy: -457.527564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771478 (E_RNA) where: Base-Base interactions energy: -302.496 where: short stacking energy: -134.686 Base-Backbone interact. energy: -1.004 local terms energy: -154.271838 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -43.459 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -433.014141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006179 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.143 local terms energy: -133.178765 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -384.363430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.363430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560843 (E_RNA) where: Base-Base interactions energy: -246.049 where: short stacking energy: -102.952 Base-Backbone interact. energy: 0.008 local terms energy: -143.520644 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 5.197 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -439.393990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.393990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484057 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.262 local terms energy: -150.293199 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -409.246992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.246992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.623879 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -116.677 Base-Backbone interact. energy: -1.240 local terms energy: -145.584709 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -386.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.967905 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.231 local terms energy: -126.554296 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -364.399990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.477407 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.708 local terms energy: -125.663282 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.709 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: 10 Temperature: 1.300000 Total energy: -379.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576849 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.399 local terms energy: -129.004385 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -34.560 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -312.861425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.861425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014798 (E_RNA) where: Base-Base interactions energy: -210.862 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.647 local terms energy: -102.505806 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -492.763636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.763636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927116 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.768 local terms energy: -167.199037 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.896 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -452.388055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.658175 (E_RNA) where: Base-Base interactions energy: -288.517 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.045 local terms energy: -164.096061 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -41.655 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -434.418833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.590735 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.284 local terms energy: -149.379939 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -432.692173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.692173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.053599 (E_RNA) where: Base-Base interactions energy: -293.363 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.275 local terms energy: -139.415300 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -368.396161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.263111 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -108.720 Base-Backbone interact. energy: -2.099 local terms energy: -134.182467 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -419.391397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.391397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.460642 (E_RNA) where: Base-Base interactions energy: -279.756 where: short stacking energy: -107.886 Base-Backbone interact. energy: -1.256 local terms energy: -138.448217 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -31.136 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -390.292014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.292014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.701630 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.205 local terms energy: -135.892330 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -29.927 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -372.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714717 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.342 local terms energy: -123.377066 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -351.925036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.925036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.199415 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.142 local terms energy: -127.497464 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -336.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987521 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -96.836 Base-Backbone interact. energy: -1.058 local terms energy: -93.514296 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -500.517246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631564 (E_RNA) where: Base-Base interactions energy: -342.085 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.958 local terms energy: -157.588535 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -42.092 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: 12 Temperature: 0.950000 Total energy: -461.003209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383976 (E_RNA) where: Base-Base interactions energy: -300.342 where: short stacking energy: -138.848 Base-Backbone interact. energy: -1.939 local terms energy: -159.103605 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -43.826 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -440.144822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.501187 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.049 local terms energy: -143.969222 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -38.077 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: 12 Temperature: 1.050000 Total energy: -428.636449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.636449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.969072 (E_RNA) where: Base-Base interactions energy: -281.301 where: short stacking energy: -130.662 Base-Backbone interact. energy: 1.054 local terms energy: -148.722218 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -406.871242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.871242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.100698 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.502 local terms energy: -137.873578 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -34.887 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: 12 Temperature: 1.150000 Total energy: -343.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.100293 (E_RNA) where: Base-Base interactions energy: -233.364 where: short stacking energy: -93.904 Base-Backbone interact. energy: -1.115 local terms energy: -113.621427 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -389.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.880303 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -115.074 Base-Backbone interact. energy: -1.074 local terms energy: -124.260159 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -381.306544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.376601 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.522 local terms energy: -139.090904 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -379.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.782677 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -100.833 Base-Backbone interact. energy: -1.905 local terms energy: -137.877097 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -325.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.280465 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.311 local terms energy: -104.150638 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -18.681 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -482.866035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295738 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.092 local terms energy: -166.475617 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -480.788132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.984689 (E_RNA) where: Base-Base interactions energy: -322.830 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.009 local terms energy: -158.145590 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.974 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -432.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351651 (E_RNA) where: Base-Base interactions energy: -279.778 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.944 local terms energy: -151.629741 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -456.428333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.948712 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -141.207 Base-Backbone interact. energy: 0.044 local terms energy: -145.583993 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -409.769205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.769205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359389 (E_RNA) where: Base-Base interactions energy: -282.263 where: short stacking energy: -125.513 Base-Backbone interact. energy: 0.104 local terms energy: -128.200784 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -33.464 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -394.944650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.509388 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -124.531 Base-Backbone interact. energy: -1.239 local terms energy: -120.829231 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.406 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -327.238514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.741295 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -80.820 Base-Backbone interact. energy: 1.550 local terms energy: -119.556384 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 3.503 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -371.130411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.130411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.787208 (E_RNA) where: Base-Base interactions energy: -240.707 where: short stacking energy: -107.666 Base-Backbone interact. energy: 0.584 local terms energy: -131.664397 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -27.607 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -355.047447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.047447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208012 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.001 local terms energy: -121.578990 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -19.256 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -329.941454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.941454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114615 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.138 local terms energy: -119.528722 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -22.237 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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -487.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308721 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.005 local terms energy: -154.761559 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.215 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -466.551772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.551772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.865925 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -136.649 Base-Backbone interact. energy: 0.106 local terms energy: -161.748629 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -44.044 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -434.942662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.942662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783048 (E_RNA) where: Base-Base interactions energy: -283.540 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.156 local terms energy: -152.086421 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -42.288 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: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -442.937549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284120 (E_RNA) where: Base-Base interactions energy: -285.369 where: short stacking energy: -120.539 Base-Backbone interact. energy: -1.520 local terms energy: -156.394944 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.447 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -405.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.366425 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -115.008 Base-Backbone interact. energy: 0.270 local terms energy: -140.854530 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -414.277195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.277195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.547805 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.305 local terms energy: -146.778514 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.067 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -367.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.786307 (E_RNA) where: Base-Base interactions energy: -240.259 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.141 local terms energy: -127.386390 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -25.691 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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -348.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698598 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.711 local terms energy: -110.340373 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -360.813204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.346676 (E_RNA) where: Base-Base interactions energy: -240.126 where: short stacking energy: -101.861 Base-Backbone interact. energy: -0.259 local terms energy: -121.961700 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -350.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611826 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.409 local terms energy: -123.402724 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.996 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -490.005185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.539047 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.327 local terms energy: -165.199740 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -468.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.352126 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.129 local terms energy: -147.537447 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -445.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.113020 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.552 local terms energy: -148.658968 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -431.882530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.882530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.477942 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -122.866 Base-Backbone interact. energy: -1.023 local terms energy: -140.299976 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.993 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -405.732990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.126171 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.560 local terms energy: -144.858001 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -36.085 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -396.770474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.770474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860760 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.087 local terms energy: -131.284968 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -384.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.114108 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.105 local terms energy: -129.033886 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.727 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -345.499856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.831494 (E_RNA) where: Base-Base interactions energy: -224.264 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.452 local terms energy: -121.115948 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -30.279 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: 15 Temperature: 1.300000 Total energy: -310.618260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.618260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.680924 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -85.662 Base-Backbone interact. energy: 0.816 local terms energy: -95.868474 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 3.063 (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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -339.825750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.825750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618034 (E_RNA) where: Base-Base interactions energy: -227.437 where: short stacking energy: -102.247 Base-Backbone interact. energy: -1.066 local terms energy: -112.114974 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -24.590 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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -495.768497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206914 (E_RNA) where: Base-Base interactions energy: -336.446 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.068 local terms energy: -159.692949 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.105 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -476.567320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756289 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.640 local terms energy: -157.497657 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -41.358 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -458.538847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977148 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.561 local terms energy: -157.973097 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -435.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312546 (E_RNA) where: Base-Base interactions energy: -297.755 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.579 local terms energy: -136.978608 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -392.214819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191884 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.366 local terms energy: -138.235671 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -412.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.311418 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.124 local terms energy: -148.254951 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.987 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -365.458674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.458674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941515 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.115 local terms energy: -117.116143 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -21.341 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -365.254389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.729747 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.388 local terms energy: -124.566380 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -31.711 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -358.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.380729 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.046 local terms energy: -118.874200 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -301.006646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.855882 (E_RNA) where: Base-Base interactions energy: -197.343 where: short stacking energy: -82.300 Base-Backbone interact. energy: 2.547 local terms energy: -112.059765 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 5.849 (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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -492.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.689730 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.103 local terms energy: -160.795985 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -477.726450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.726450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.966425 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.568 local terms energy: -169.780338 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -449.520977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.516271 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.071 local terms energy: -152.464577 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -460.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238608 (E_RNA) where: Base-Base interactions energy: -303.596 where: short stacking energy: -131.168 Base-Backbone interact. energy: -0.833 local terms energy: -156.809667 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.548 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -394.382374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.382374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.890452 (E_RNA) where: Base-Base interactions energy: -253.046 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.306 local terms energy: -141.538963 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -402.406118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.406118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.076133 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -124.087 Base-Backbone interact. energy: -1.199 local terms energy: -147.604110 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -398.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615600 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.124 local terms energy: -146.061624 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -31.384 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: 17 Temperature: 1.250000 Total energy: -374.195756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878986 (E_RNA) where: Base-Base interactions energy: -244.119 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.140 local terms energy: -131.619753 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -372.973551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.973551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323602 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.905 local terms energy: -119.083440 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -27.974 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -333.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291591 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.629 local terms energy: -115.950814 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -29.495 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -483.387949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.387949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.452527 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.761 local terms energy: -158.513961 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.333 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -483.385017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.385017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005483 (E_RNA) where: Base-Base interactions energy: -332.378 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.226 local terms energy: -151.401068 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -469.896666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.896666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937434 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.520 local terms energy: -161.240505 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -42.146 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -439.412233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.412233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.588614 (E_RNA) where: Base-Base interactions energy: -295.436 where: short stacking energy: -130.762 Base-Backbone interact. energy: -1.035 local terms energy: -143.117081 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -37.192 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -410.422581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.422581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340584 (E_RNA) where: Base-Base interactions energy: -284.168 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.687 local terms energy: -126.485216 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -388.242517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.242517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963133 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.835 local terms energy: -140.541995 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -382.652863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.652863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081637 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -108.109 Base-Backbone interact. energy: -1.292 local terms energy: -130.250153 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -377.379709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.379709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832962 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.890 local terms energy: -127.623008 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -29.757 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -363.624379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.624379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.385804 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -111.225 Base-Backbone interact. energy: 0.184 local terms energy: -110.795729 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -27.904 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -344.619646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.619646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.028926 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.437 local terms energy: -114.932652 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -27.906 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -482.639056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.639056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786949 (E_RNA) where: Base-Base interactions energy: -323.891 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.271 local terms energy: -158.624244 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.355 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -487.291141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356328 (E_RNA) where: Base-Base interactions energy: -335.891 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.292 local terms energy: -151.172792 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.912 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -464.625155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.625155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695856 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.323 local terms energy: -148.444806 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.219 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -425.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.034679 (E_RNA) where: Base-Base interactions energy: -296.381 where: short stacking energy: -120.332 Base-Backbone interact. energy: 0.312 local terms energy: -129.965554 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -38.848 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -410.405217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.405217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.902892 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.460 local terms energy: -139.045558 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -405.531594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213597 (E_RNA) where: Base-Base interactions energy: -269.106 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.436 local terms energy: -136.671615 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -387.672018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.929786 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.350 local terms energy: -136.785364 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -356.753266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.753266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.190853 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -108.339 Base-Backbone interact. energy: 0.211 local terms energy: -120.132567 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -27.406 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.374721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364266 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -97.549 Base-Backbone interact. energy: 0.133 local terms energy: -131.632844 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -332.017753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.017753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309805 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -97.062 Base-Backbone interact. energy: 0.470 local terms energy: -105.927341 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -489.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091095 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.292 local terms energy: -161.956500 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -43.502 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -485.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729169 (E_RNA) where: Base-Base interactions energy: -329.806 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.103 local terms energy: -155.820669 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.892 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -437.665840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231514 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -130.858 Base-Backbone interact. energy: 0.378 local terms energy: -143.774266 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -468.781915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.781915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406026 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.113 local terms energy: -151.054869 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -42.840 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -406.819132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.819132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.404700 (E_RNA) where: Base-Base interactions energy: -274.285 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.083 local terms energy: -133.037206 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -412.191729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.191729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.843185 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.118 local terms energy: -131.467645 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -376.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.521631 (E_RNA) where: Base-Base interactions energy: -253.925 where: short stacking energy: -114.607 Base-Backbone interact. energy: 1.604 local terms energy: -125.200691 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -382.044886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.044886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583711 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -122.596 Base-Backbone interact. energy: 1.254 local terms energy: -129.229497 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -34.080 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -366.329475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.806508 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.290 local terms energy: -132.294378 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -31.681 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -355.905344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.905344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.531627 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.256 local terms energy: -116.528149 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -495.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.865114 (E_RNA) where: Base-Base interactions energy: -332.105 where: short stacking energy: -149.846 Base-Backbone interact. energy: 0.966 local terms energy: -164.726145 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.584 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -456.780907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099077 (E_RNA) where: Base-Base interactions energy: -299.418 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.046 local terms energy: -157.635308 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -457.028081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217597 (E_RNA) where: Base-Base interactions energy: -293.799 where: short stacking energy: -137.520 Base-Backbone interact. energy: -1.429 local terms energy: -161.988783 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -40.760 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -415.823794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.823794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.066868 (E_RNA) where: Base-Base interactions energy: -271.971 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.470 local terms energy: -143.625844 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -31.033 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -456.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512130 (E_RNA) where: Base-Base interactions energy: -304.805 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.608 local terms energy: -152.098544 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -404.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.312753 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -124.846 Base-Backbone interact. energy: 0.101 local terms energy: -140.755751 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -382.375640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.375640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.149878 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.510 local terms energy: -136.509418 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -28.313 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -371.096494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.096494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755120 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.866 local terms energy: -120.013841 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -355.224610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.224610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.512556 (E_RNA) where: Base-Base interactions energy: -236.333 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.621 local terms energy: -119.558845 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -332.154892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.154892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.398463 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.305 local terms energy: -108.508120 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -489.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437384 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.300 local terms energy: -164.381808 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -470.172612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.387526 (E_RNA) where: Base-Base interactions energy: -307.953 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.039 local terms energy: -162.396236 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.266 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -446.950577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.950577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.112710 (E_RNA) where: Base-Base interactions energy: -290.838 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.819 local terms energy: -155.455422 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -41.681 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -432.287512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.287512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675262 (E_RNA) where: Base-Base interactions energy: -279.853 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.824 local terms energy: -151.998139 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -41.642 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -444.155374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.155374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.538424 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.100 local terms energy: -144.547233 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -400.074085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757848 (E_RNA) where: Base-Base interactions energy: -270.684 where: short stacking energy: -115.415 Base-Backbone interact. energy: 0.067 local terms energy: -130.140222 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -405.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.126892 (E_RNA) where: Base-Base interactions energy: -274.100 where: short stacking energy: -120.655 Base-Backbone interact. energy: 1.517 local terms energy: -133.543416 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -29.466 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -376.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.398870 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.335 local terms energy: -143.119266 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -342.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506133 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.158 local terms energy: -108.426955 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.104 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -343.192677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.192677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.387395 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.209 local terms energy: -117.071716 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -493.152196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.152196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556098 (E_RNA) where: Base-Base interactions energy: -330.172 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.422 local terms energy: -162.961919 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -457.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.842697 (E_RNA) where: Base-Base interactions energy: -309.277 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.017 local terms energy: -148.548096 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.974 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -459.165619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.165619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.021191 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.656 local terms energy: -144.633348 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -425.869881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.869881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249255 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -120.582 Base-Backbone interact. energy: -1.167 local terms energy: -132.830064 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -404.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.605393 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.850 local terms energy: -130.292423 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -31.807 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -393.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.790226 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.169 local terms energy: -142.527955 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -31.915 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -402.718436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.718436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.315165 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.028 local terms energy: -138.655923 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -345.826248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.568611 (E_RNA) where: Base-Base interactions energy: -216.709 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.011 local terms energy: -129.848458 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -375.273245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690344 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.199 local terms energy: -129.822139 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -33.739 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -346.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.521596 (E_RNA) where: Base-Base interactions energy: -232.218 where: short stacking energy: -100.777 Base-Backbone interact. energy: 0.725 local terms energy: -119.028964 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -486.960843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.960843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.111449 (E_RNA) where: Base-Base interactions energy: -317.194 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.367 local terms energy: -169.550596 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -44.555 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -471.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782147 (E_RNA) where: Base-Base interactions energy: -330.672 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.234 local terms energy: -140.876390 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -39.700 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: 24 Temperature: 1.000000 Total energy: -465.107714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.107714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.307531 (E_RNA) where: Base-Base interactions energy: -314.834 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.071 local terms energy: -150.402622 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -437.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.112087 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -122.940 Base-Backbone interact. energy: 1.695 local terms energy: -144.119051 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -395.382975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.150584 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.672 local terms energy: -137.207640 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -34.692 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -441.415588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.415588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.464518 (E_RNA) where: Base-Base interactions energy: -295.933 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.014 local terms energy: -145.517335 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -39.091 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -403.442019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.904076 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.138 local terms energy: -141.473933 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.281 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -366.871647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.871647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.447871 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.064 local terms energy: -119.316435 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -366.607549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.607549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.215603 (E_RNA) where: Base-Base interactions energy: -238.207 where: short stacking energy: -95.800 Base-Backbone interact. energy: -1.197 local terms energy: -127.811416 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -29.340 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -361.570118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.570118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020191 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.650 local terms energy: -121.333341 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -33.506 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -472.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928379 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.883 local terms energy: -161.066069 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -469.847517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.847517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.967926 (E_RNA) where: Base-Base interactions energy: -319.586 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.199 local terms energy: -150.182536 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -41.477 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -455.576713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.935626 (E_RNA) where: Base-Base interactions energy: -299.341 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.159 local terms energy: -156.435599 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.262 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: 25 Temperature: 1.050000 Total energy: -426.789738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.789738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.127148 (E_RNA) where: Base-Base interactions energy: -271.771 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.861 local terms energy: -154.495296 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -41.189 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -407.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.530038 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.221 local terms energy: -154.608043 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -418.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.550219 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.106 local terms energy: -131.439965 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -388.469867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484307 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.579 local terms energy: -135.180831 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -376.258511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.630222 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -96.394 Base-Backbone interact. energy: 0.234 local terms energy: -136.991995 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -32.730 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -347.718116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.718116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.250759 (E_RNA) where: Base-Base interactions energy: -229.133 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.063 local terms energy: -119.054958 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -351.840137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.520581 (E_RNA) where: Base-Base interactions energy: -226.374 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.375 local terms energy: -125.771151 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -478.819631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.819631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.139456 (E_RNA) where: Base-Base interactions energy: -318.827 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.709 local terms energy: -159.603985 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -464.982411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.004628 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -134.682 Base-Backbone interact. energy: -1.422 local terms energy: -148.219487 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -37.869 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -429.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.820855 (E_RNA) where: Base-Base interactions energy: -283.700 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.128 local terms energy: -145.992356 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -439.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.815171 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -134.942 Base-Backbone interact. energy: -0.826 local terms energy: -153.968191 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -428.549790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.970003 (E_RNA) where: Base-Base interactions energy: -289.944 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.160 local terms energy: -138.866775 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.312 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -391.834365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.556488 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -109.569 Base-Backbone interact. energy: 1.102 local terms energy: -141.311425 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -387.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.764898 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.284 local terms energy: -118.897673 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -382.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.204824 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.919 local terms energy: -122.450024 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -358.389821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552831 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.372 local terms energy: -115.335081 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -27.711 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -344.397094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.726905 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.523 local terms energy: -116.463863 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -487.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707205 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -147.634 Base-Backbone interact. energy: 0.769 local terms energy: -158.983970 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -44.868 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: 27 Temperature: 0.950000 Total energy: -473.745784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.032372 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -150.663 Base-Backbone interact. energy: -1.336 local terms energy: -156.173921 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -45.577 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: 27 Temperature: 1.000000 Total energy: -434.813856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.813856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.127831 (E_RNA) where: Base-Base interactions energy: -287.343 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.624 local terms energy: -147.161317 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -42.392 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -439.831875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.831875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.902767 (E_RNA) where: Base-Base interactions energy: -303.206 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.269 local terms energy: -136.427062 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -34.485 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -420.913174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.913174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.214647 (E_RNA) where: Base-Base interactions energy: -275.801 where: short stacking energy: -121.414 Base-Backbone interact. energy: 0.042 local terms energy: -145.455442 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.023 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: 27 Temperature: 1.150000 Total energy: -401.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.260198 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.248 local terms energy: -132.141159 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.182 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -388.953003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543925 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.055 local terms energy: -132.704745 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -349.639285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.639285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241341 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.538 local terms energy: -131.132341 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -359.944323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.944323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.607224 (E_RNA) where: Base-Base interactions energy: -235.213 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.077 local terms energy: -125.317352 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -337.726949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.726949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.530819 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.425 local terms energy: -116.489431 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -491.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221361 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.076 local terms energy: -163.861427 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.980 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -470.407823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.796356 (E_RNA) where: Base-Base interactions energy: -317.583 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.018 local terms energy: -153.195350 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.113 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -425.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.774177 (E_RNA) where: Base-Base interactions energy: -278.039 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.604 local terms energy: -147.131133 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -32.981 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -437.668231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.668231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.314291 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.057 local terms energy: -144.065848 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -403.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.573355 (E_RNA) where: Base-Base interactions energy: -271.140 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.623 local terms energy: -131.810280 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.631 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -411.515320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.515320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.033801 (E_RNA) where: Base-Base interactions energy: -280.047 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.784 local terms energy: -131.202006 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -37.090 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -384.055479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398280 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.387 local terms energy: -136.322846 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -374.126709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428528 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.638 local terms energy: -132.355650 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -30.830 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -359.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.800351 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.285 local terms energy: -115.480678 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -25.714 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: 28 Temperature: 1.350000 Total energy: -345.207788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004387 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -102.223 Base-Backbone interact. energy: 0.918 local terms energy: -110.642918 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -22.389 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -483.333528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225893 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.434 local terms energy: -164.531894 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -473.347651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.033332 (E_RNA) where: Base-Base interactions energy: -308.112 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.742 local terms energy: -165.178666 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -444.061756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.061756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.302554 (E_RNA) where: Base-Base interactions energy: -291.235 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.103 local terms energy: -152.964314 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -43.284 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -441.259236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.259236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.483729 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.188 local terms energy: -142.258967 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -429.775059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.775059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.905439 (E_RNA) where: Base-Base interactions energy: -286.368 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.221 local terms energy: -143.316372 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -37.335 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -413.009720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.593741 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.545 local terms energy: -140.109542 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -391.736846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.736846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.955587 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.318 local terms energy: -136.033268 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -32.689 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -390.204507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.204507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.596665 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -117.282 Base-Backbone interact. energy: 0.820 local terms energy: -134.999084 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -32.448 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -361.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.875050 (E_RNA) where: Base-Base interactions energy: -237.710 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.351 local terms energy: -123.813855 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -24.902 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -356.765765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.765765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.506877 (E_RNA) where: Base-Base interactions energy: -241.782 where: short stacking energy: -104.358 Base-Backbone interact. energy: 0.250 local terms energy: -118.974738 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -488.443522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.443522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636622 (E_RNA) where: Base-Base interactions energy: -316.587 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.764 local terms energy: -171.285523 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.879 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -472.767062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.018293 (E_RNA) where: Base-Base interactions energy: -308.773 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.005 local terms energy: -164.241014 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -461.608750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847569 (E_RNA) where: Base-Base interactions energy: -311.965 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.327 local terms energy: -149.555629 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -43.917 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -428.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.852520 (E_RNA) where: Base-Base interactions energy: -286.330 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.023 local terms energy: -142.499672 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -454.394591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.692843 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.481 local terms energy: -152.577954 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -391.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.633138 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -97.428 Base-Backbone interact. energy: 0.357 local terms energy: -142.142337 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -400.850857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.850857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.321525 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -110.656 Base-Backbone interact. energy: 0.183 local terms energy: -141.083073 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -36.361 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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -373.123037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.123037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.463244 (E_RNA) where: Base-Base interactions energy: -242.453 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.041 local terms energy: -130.969583 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -359.172582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.172582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709634 (E_RNA) where: Base-Base interactions energy: -238.285 where: short stacking energy: -99.335 Base-Backbone interact. energy: -1.086 local terms energy: -120.337967 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -19.298 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -333.062202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.062202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050865 (E_RNA) where: Base-Base interactions energy: -221.366 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.238 local terms energy: -112.446974 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -490.773812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.773812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916468 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.631 local terms energy: -157.277976 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.081 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -480.246311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.246311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540368 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.647 local terms energy: -154.453451 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -43.226 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -444.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.898119 (E_RNA) where: Base-Base interactions energy: -299.622 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.047 local terms energy: -145.229782 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -449.037509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.037509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228026 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -127.193 Base-Backbone interact. energy: -1.462 local terms energy: -153.844817 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.720 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: 31 Temperature: 1.100000 Total energy: -423.025996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.025996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.310455 (E_RNA) where: Base-Base interactions energy: -286.501 where: short stacking energy: -130.403 Base-Backbone interact. energy: -1.284 local terms energy: -136.525436 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -415.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.374664 (E_RNA) where: Base-Base interactions energy: -273.920 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.169 local terms energy: -141.285792 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -38.987 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -388.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.035629 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.150 local terms energy: -128.914711 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -34.123 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -374.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953060 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -113.280 Base-Backbone interact. energy: 1.065 local terms energy: -121.997207 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -349.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.719355 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -85.522 Base-Backbone interact. energy: 0.275 local terms energy: -118.968659 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -347.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399206 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -101.581 Base-Backbone interact. energy: 0.425 local terms energy: -109.944759 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -470.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.612949 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.016 local terms energy: -160.568709 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -40.450 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -469.640352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.919738 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.144 local terms energy: -160.532576 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.580 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -464.191836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.191836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593241 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.096 local terms energy: -152.764383 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -416.133908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.477850 (E_RNA) where: Base-Base interactions energy: -285.511 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.019 local terms energy: -130.947547 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -432.735991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.735991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.793911 (E_RNA) where: Base-Base interactions energy: -277.814 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.422 local terms energy: -154.558468 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -42.855 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -403.788519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.788519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.065766 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.922 local terms energy: -133.006875 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -377.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.303706 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.201 local terms energy: -123.401601 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -359.333615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.333615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615537 (E_RNA) where: Base-Base interactions energy: -241.690 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.476 local terms energy: -117.450315 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.553 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -352.370646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.370646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.490191 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.347 local terms energy: -109.432611 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -29.043 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -355.429312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.854917 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.133 local terms energy: -121.859955 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -20.870 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -480.577392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.577392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901221 (E_RNA) where: Base-Base interactions energy: -317.735 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.690 local terms energy: -162.476116 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -43.602 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: 33 Temperature: 0.950000 Total energy: -476.529709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.529709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830947 (E_RNA) where: Base-Base interactions energy: -318.624 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.187 local terms energy: -158.020621 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -44.038 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -448.441275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.441275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695145 (E_RNA) where: Base-Base interactions energy: -290.310 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.256 local terms energy: -158.128934 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.325 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -431.472750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.472750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.796822 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.704 local terms energy: -146.035826 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -397.398479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.840124 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.435 local terms energy: -136.806531 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -22.440 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -392.364957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.364957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.446940 (E_RNA) where: Base-Base interactions energy: -273.872 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.992 local terms energy: -117.582968 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -404.932169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.118203 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -124.375 Base-Backbone interact. energy: 0.998 local terms energy: -140.110708 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.112 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -367.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585748 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.629 local terms energy: -113.361267 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -360.740623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.740623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429681 (E_RNA) where: Base-Base interactions energy: -239.856 where: short stacking energy: -93.498 Base-Backbone interact. energy: -1.379 local terms energy: -120.194676 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -339.043300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.043300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.341735 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.156 local terms energy: -92.403340 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -23.279 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -480.848666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274520 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -147.010 Base-Backbone interact. energy: -1.020 local terms energy: -161.379610 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -446.192572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456853 (E_RNA) where: Base-Base interactions energy: -286.340 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.494 local terms energy: -160.622633 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.529 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -444.438861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.438861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.620217 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.070 local terms energy: -148.368524 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -41.094 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -430.062779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.062779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.180877 (E_RNA) where: Base-Base interactions energy: -283.300 where: short stacking energy: -126.615 Base-Backbone interact. energy: -1.085 local terms energy: -147.795315 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -404.288515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642028 (E_RNA) where: Base-Base interactions energy: -265.037 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.588 local terms energy: -139.016591 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -404.419613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.419613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.921688 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.400 local terms energy: -136.872354 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.843 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -401.059902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.059902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.238740 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.465 local terms energy: -129.366530 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -365.904474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.904474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960615 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -105.487 Base-Backbone interact. energy: -1.138 local terms energy: -119.882192 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -353.647335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.647335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252056 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -98.753 Base-Backbone interact. energy: -0.803 local terms energy: -120.567682 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -21.167 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -348.916093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.916093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.373635 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.380 local terms energy: -114.140340 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -29.054 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -494.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254619 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.794 local terms energy: -170.935403 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.042 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -464.782750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.782750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.954039 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.538 local terms energy: -152.221152 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -440.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.677548 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -128.872 Base-Backbone interact. energy: -1.197 local terms energy: -149.905982 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -443.872173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.872173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712100 (E_RNA) where: Base-Base interactions energy: -293.821 where: short stacking energy: -134.834 Base-Backbone interact. energy: -1.046 local terms energy: -150.844773 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -411.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.737607 (E_RNA) where: Base-Base interactions energy: -271.294 where: short stacking energy: -131.701 Base-Backbone interact. energy: 1.038 local terms energy: -141.481595 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -37.471 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: 35 Temperature: 1.150000 Total energy: -419.481775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.481775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.560563 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -123.168 Base-Backbone interact. energy: -1.470 local terms energy: -136.133526 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -389.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.222654 (E_RNA) where: Base-Base interactions energy: -266.821 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.258 local terms energy: -123.144250 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -385.819720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.819720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.040178 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.277 local terms energy: -125.778941 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -32.655 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -350.216786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.650496 (E_RNA) where: Base-Base interactions energy: -228.781 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.154 local terms energy: -121.715733 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -29.878 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -369.691162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.691162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.106642 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.149 local terms energy: -112.269280 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -491.333317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698219 (E_RNA) where: Base-Base interactions energy: -324.933 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.283 local terms energy: -166.481919 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -474.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497730 (E_RNA) where: Base-Base interactions energy: -308.789 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.639 local terms energy: -165.069827 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.779 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -460.504871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.620869 (E_RNA) where: Base-Base interactions energy: -312.833 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.121 local terms energy: -147.666693 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.870 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -445.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.417787 (E_RNA) where: Base-Base interactions energy: -309.214 where: short stacking energy: -134.000 Base-Backbone interact. energy: -1.100 local terms energy: -136.103446 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -41.533 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -424.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221039 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -125.094 Base-Backbone interact. energy: 0.753 local terms energy: -142.250100 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -37.145 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -417.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118508 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.080 local terms energy: -144.189574 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -369.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069417 (E_RNA) where: Base-Base interactions energy: -238.020 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.199 local terms energy: -131.850312 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -30.340 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -421.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.239678 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.470 local terms energy: -124.583335 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -371.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159443 (E_RNA) where: Base-Base interactions energy: -247.130 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.929 local terms energy: -124.100455 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -337.078428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176579 (E_RNA) where: Base-Base interactions energy: -228.212 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.955 local terms energy: -108.010150 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -492.948971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135141 (E_RNA) where: Base-Base interactions energy: -336.902 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.746 local terms energy: -155.487939 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -45.392 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -468.466957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.087788 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.233 local terms energy: -161.104300 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -443.397794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.397794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.517791 (E_RNA) where: Base-Base interactions energy: -292.964 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.137 local terms energy: -150.416695 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -40.191 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -448.718923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.718923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.126743 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.716 local terms energy: -148.347979 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -42.394 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -436.057666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.057666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709395 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.564 local terms energy: -135.342594 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -383.512453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.052906 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.330 local terms energy: -123.449174 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.460 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -357.779188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.779188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.297090 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.711 local terms energy: -112.843218 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -368.636428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.961907 (E_RNA) where: Base-Base interactions energy: -237.009 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.969 local terms energy: -130.983182 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -371.825183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233304 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.108 local terms energy: -118.417243 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -34.398 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: 37 Temperature: 1.350000 Total energy: -320.656687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.656687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140440 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.499 local terms energy: -117.961368 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -484.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997238 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.167 local terms energy: -160.643995 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -476.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815709 (E_RNA) where: Base-Base interactions energy: -312.811 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.964 local terms energy: -163.040098 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -42.001 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -436.362346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.362346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.630948 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.680 local terms energy: -158.110782 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -455.095531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.231170 (E_RNA) where: Base-Base interactions energy: -319.308 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.154 local terms energy: -135.768307 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -38.411 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -431.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.010071 (E_RNA) where: Base-Base interactions energy: -289.526 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.627 local terms energy: -141.856405 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.190 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -387.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055668 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -107.710 Base-Backbone interact. energy: 2.546 local terms energy: -138.463882 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -385.415024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.415024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.532721 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.415 local terms energy: -114.851563 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -356.395721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.395721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.197329 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.999 local terms energy: -126.975182 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -330.636580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.813704 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.398 local terms energy: -121.772030 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -347.108907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.108907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.245223 (E_RNA) where: Base-Base interactions energy: -228.739 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.058 local terms energy: -119.448477 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -455.439982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.439982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.876663 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -143.193 Base-Backbone interact. energy: 0.857 local terms energy: -153.727551 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -477.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.538483 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -139.274 Base-Backbone interact. energy: 1.052 local terms energy: -161.902626 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -428.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.772799 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.256 local terms energy: -139.887569 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -432.732979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.841679 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -138.209 Base-Backbone interact. energy: -0.031 local terms energy: -141.337452 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -43.634 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -427.352961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.352961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.568925 (E_RNA) where: Base-Base interactions energy: -283.288 where: short stacking energy: -140.421 Base-Backbone interact. energy: 0.166 local terms energy: -144.446337 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -409.463197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.699617 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.307 local terms energy: -142.721208 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.884 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -375.419812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125866 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -101.179 Base-Backbone interact. energy: 0.592 local terms energy: -126.777335 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -366.622072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062071 (E_RNA) where: Base-Base interactions energy: -231.832 where: short stacking energy: -90.811 Base-Backbone interact. energy: 0.098 local terms energy: -135.327765 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -342.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.877985 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -92.440 Base-Backbone interact. energy: 0.184 local terms energy: -111.045914 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -19.950 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -329.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.409544 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -99.387 Base-Backbone interact. energy: 0.566 local terms energy: -98.687030 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -20.009 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -478.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.595733 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.261 local terms energy: -155.613363 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -480.057869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.057869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170706 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.368 local terms energy: -151.748955 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -43.926 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: 40 Temperature: 1.000000 Total energy: -439.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074224 (E_RNA) where: Base-Base interactions energy: -295.686 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.101 local terms energy: -144.286903 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -40.627 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -443.941835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.108072 (E_RNA) where: Base-Base interactions energy: -296.514 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.501 local terms energy: -147.093435 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -46.047 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -441.173130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.173130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.199049 (E_RNA) where: Base-Base interactions energy: -290.039 where: short stacking energy: -123.677 Base-Backbone interact. energy: -1.090 local terms energy: -150.070040 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -408.520362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.135765 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.315 local terms energy: -136.499312 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -388.755299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.755299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172473 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -108.108 Base-Backbone interact. energy: 0.381 local terms energy: -131.566286 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -31.339 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -349.516110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221260 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -99.682 Base-Backbone interact. energy: -1.410 local terms energy: -120.467473 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -352.256492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.256492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.124254 (E_RNA) where: Base-Base interactions energy: -253.940 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.259 local terms energy: -98.925057 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -336.647066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.271335 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -98.469 Base-Backbone interact. energy: -0.023 local terms energy: -119.779222 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -26.513 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -483.505832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.614773 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.165 local terms energy: -157.903225 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -44.565 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -475.700825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887528 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.237 local terms energy: -158.648536 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.834 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -446.333180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479249 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.057 local terms energy: -148.434671 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -459.084346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.084346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243569 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -133.604 Base-Backbone interact. energy: 0.208 local terms energy: -155.138599 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.127 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: 41 Temperature: 1.100000 Total energy: -429.756323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.756323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.956513 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -135.457 Base-Backbone interact. energy: 2.321 local terms energy: -145.386210 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -407.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.060202 (E_RNA) where: Base-Base interactions energy: -284.590 where: short stacking energy: -115.203 Base-Backbone interact. energy: 0.503 local terms energy: -123.974103 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -380.696680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.696680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.876673 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.309 local terms energy: -130.220081 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -34.527 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: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -381.940427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551122 (E_RNA) where: Base-Base interactions energy: -250.572 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.426 local terms energy: -131.553416 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -31.952 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -362.688126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.795731 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.582 local terms energy: -107.687039 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -26.318 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -351.435177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.957388 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.689 local terms energy: -114.242987 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -477.121584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.859614 (E_RNA) where: Base-Base interactions energy: -313.685 where: short stacking energy: -136.933 Base-Backbone interact. energy: 1.538 local terms energy: -165.712649 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -42.903 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -466.560632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.705122 (E_RNA) where: Base-Base interactions energy: -312.447 where: short stacking energy: -144.301 Base-Backbone interact. energy: -1.602 local terms energy: -152.655490 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.721 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -452.896967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.896967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.068677 (E_RNA) where: Base-Base interactions energy: -298.651 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.192 local terms energy: -154.226146 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -45.175 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -449.371812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.371812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.693497 (E_RNA) where: Base-Base interactions energy: -306.930 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.704 local terms energy: -142.059842 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -431.018844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.018844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656163 (E_RNA) where: Base-Base interactions energy: -289.472 where: short stacking energy: -125.993 Base-Backbone interact. energy: 3.503 local terms energy: -145.687545 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -415.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.195698 (E_RNA) where: Base-Base interactions energy: -284.209 where: short stacking energy: -125.756 Base-Backbone interact. energy: -1.068 local terms energy: -130.918183 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -374.623835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729761 (E_RNA) where: Base-Base interactions energy: -243.899 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.897 local terms energy: -129.933507 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -36.670 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -362.630879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.630879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374727 (E_RNA) where: Base-Base interactions energy: -235.314 where: short stacking energy: -105.874 Base-Backbone interact. energy: 4.678 local terms energy: -132.738509 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -354.033522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.759183 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.424 local terms energy: -134.085167 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -360.339567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037034 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -97.516 Base-Backbone interact. energy: -1.515 local terms energy: -137.387262 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -487.472005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.472005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096252 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.062 local terms energy: -167.218612 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -43.082 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -469.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647004 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.255 local terms energy: -157.421842 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.022 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -456.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.686110 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.020 local terms energy: -161.803031 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -42.747 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -447.529227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689353 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -133.924 Base-Backbone interact. energy: 0.233 local terms energy: -143.937520 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -444.257351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.257351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.652229 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.107 local terms energy: -149.955251 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.320 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -389.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.838619 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -108.067 Base-Backbone interact. energy: -0.076 local terms energy: -142.950500 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -385.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416715 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.248 local terms energy: -131.398158 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -396.042975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134752 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -117.525 Base-Backbone interact. energy: 0.046 local terms energy: -134.800606 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -360.372676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.372676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.869241 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.236 local terms energy: -129.446441 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -325.717316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.108519 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -93.135 Base-Backbone interact. energy: 1.158 local terms energy: -106.044650 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -478.950477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.950477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207944 (E_RNA) where: Base-Base interactions energy: -333.653 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.123 local terms energy: -145.432723 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -475.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072748 (E_RNA) where: Base-Base interactions energy: -312.404 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.558 local terms energy: -163.111239 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -460.118980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.394835 (E_RNA) where: Base-Base interactions energy: -309.839 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.104 local terms energy: -150.452156 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -440.847435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112892 (E_RNA) where: Base-Base interactions energy: -290.992 where: short stacking energy: -130.407 Base-Backbone interact. energy: -0.193 local terms energy: -149.928078 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -39.357 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -408.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.202704 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.120 local terms energy: -137.099813 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.335 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -423.913900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.913900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.405704 (E_RNA) where: Base-Base interactions energy: -279.073 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.293 local terms energy: -145.625985 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -38.702 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -392.300598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.300598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714062 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -108.397 Base-Backbone interact. energy: 0.306 local terms energy: -126.548081 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -386.152895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.691266 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -98.116 Base-Backbone interact. energy: 1.767 local terms energy: -141.254095 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -371.458722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.458722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.699702 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -101.635 Base-Backbone interact. energy: -1.400 local terms energy: -118.144451 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -32.087 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: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -340.755592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306242 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -107.118 Base-Backbone interact. energy: 0.146 local terms energy: -119.838815 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -23.962 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -485.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863570 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -147.170 Base-Backbone interact. energy: 0.579 local terms energy: -166.781081 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.620 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -473.019062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.098879 (E_RNA) where: Base-Base interactions energy: -314.189 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.647 local terms energy: -158.262661 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.236 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -459.845446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.013917 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.143 local terms energy: -158.564688 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -44.773 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -458.362875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.362875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.595287 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.613 local terms energy: -153.953507 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -42.768 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -418.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.196712 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.637 local terms energy: -136.046715 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -36.968 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -396.342993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.342993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.559296 (E_RNA) where: Base-Base interactions energy: -269.902 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.283 local terms energy: -126.374300 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -33.667 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -409.824503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.824503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.898459 (E_RNA) where: Base-Base interactions energy: -264.436 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.728 local terms energy: -145.734364 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -383.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886750 (E_RNA) where: Base-Base interactions energy: -248.007 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.914 local terms energy: -136.965946 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -359.491212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.354847 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.083 local terms energy: -119.926366 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -337.136948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.136948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.174175 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.391 local terms energy: -107.407893 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -491.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.885054 (E_RNA) where: Base-Base interactions energy: -331.760 where: short stacking energy: -148.716 Base-Backbone interact. energy: -1.850 local terms energy: -158.275502 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -464.731702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188726 (E_RNA) where: Base-Base interactions energy: -307.923 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.823 local terms energy: -156.442207 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -42.240 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -462.808896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390438 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -138.547 Base-Backbone interact. energy: -2.116 local terms energy: -144.701456 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -453.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.559628 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.044 local terms energy: -145.840593 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -409.261967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.261967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.285609 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.195 local terms energy: -128.522221 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.146 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -399.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.418917 (E_RNA) where: Base-Base interactions energy: -270.460 where: short stacking energy: -116.965 Base-Backbone interact. energy: 1.109 local terms energy: -131.068175 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -406.888058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.888058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.028028 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.363 local terms energy: -142.205548 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.689 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -374.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.459707 (E_RNA) where: Base-Base interactions energy: -250.761 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.341 local terms energy: -124.357786 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -347.701506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.701506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.727537 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.614 local terms energy: -120.296552 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -345.940308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.697070 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.090 local terms energy: -112.199869 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -486.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201329 (E_RNA) where: Base-Base interactions energy: -316.009 where: short stacking energy: -137.413 Base-Backbone interact. energy: -2.144 local terms energy: -169.048120 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -43.066 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -449.295309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576663 (E_RNA) where: Base-Base interactions energy: -301.185 where: short stacking energy: -132.561 Base-Backbone interact. energy: -1.193 local terms energy: -147.198415 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -32.770 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -441.286558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.493775 (E_RNA) where: Base-Base interactions energy: -293.100 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.006 local terms energy: -148.388110 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -450.265944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.599276 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.380 local terms energy: -147.711952 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -428.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.314327 (E_RNA) where: Base-Base interactions energy: -280.363 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.166 local terms energy: -147.784590 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -39.718 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -424.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.865659 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -130.687 Base-Backbone interact. energy: 0.163 local terms energy: -150.187743 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -43.802 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -386.436581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.436581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.121239 (E_RNA) where: Base-Base interactions energy: -251.597 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.575 local terms energy: -134.949629 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -30.872 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -355.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.766877 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.321 local terms energy: -124.321625 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -25.598 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -366.768008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.768008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.229473 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -101.072 Base-Backbone interact. energy: -0.426 local terms energy: -122.399153 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -29.597 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -343.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057363 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -102.647 Base-Backbone interact. energy: -1.279 local terms energy: -118.775237 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -447.721670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.721670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575281 (E_RNA) where: Base-Base interactions energy: -294.035 where: short stacking energy: -131.653 Base-Backbone interact. energy: -2.019 local terms energy: -152.521581 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -476.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708258 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.133 local terms energy: -154.355350 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -42.152 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -452.163470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312511 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.379 local terms energy: -144.611932 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.094 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -427.735374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.735374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.037793 (E_RNA) where: Base-Base interactions energy: -271.059 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.089 local terms energy: -156.889417 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -425.675877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.440343 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.302 local terms energy: -148.481029 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.472 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -410.109117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.109117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.378364 (E_RNA) where: Base-Base interactions energy: -273.100 where: short stacking energy: -123.284 Base-Backbone interact. energy: -1.001 local terms energy: -136.277716 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -36.887 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -398.048346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.048346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.640030 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -123.571 Base-Backbone interact. energy: -1.404 local terms energy: -132.714606 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -365.523200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867409 (E_RNA) where: Base-Base interactions energy: -244.492 where: short stacking energy: -102.261 Base-Backbone interact. energy: -0.899 local terms energy: -120.476685 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -30.656 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -344.197778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050836 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.159 local terms energy: -123.320987 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -354.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.443262 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -103.402 Base-Backbone interact. energy: -1.153 local terms energy: -116.206934 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -451.011197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.337243 (E_RNA) where: Base-Base interactions energy: -296.871 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.167 local terms energy: -154.298575 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -38.189 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: 49 Temperature: 0.950000 Total energy: -454.461216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.461216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.791054 (E_RNA) where: Base-Base interactions energy: -299.787 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.355 local terms energy: -154.648873 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -459.499359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.499359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846921 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -132.198 Base-Backbone interact. energy: 0.129 local terms energy: -163.540882 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.301 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -422.931396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.931396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.362978 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.532 local terms energy: -154.462002 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -403.047159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.144255 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -115.120 Base-Backbone interact. energy: -1.626 local terms energy: -134.900817 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -424.377268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.673361 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.590 local terms energy: -136.050797 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -33.711 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -421.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.035815 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.351 local terms energy: -142.081542 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.389 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: 49 Temperature: 1.250000 Total energy: -354.391468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.391468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734532 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.308 local terms energy: -123.745683 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -29.140 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -345.456823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.811990 (E_RNA) where: Base-Base interactions energy: -230.130 where: short stacking energy: -86.849 Base-Backbone interact. energy: -1.057 local terms energy: -114.625557 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -26.458 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: 49 Temperature: 1.350000 Total energy: -349.117312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.117312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.582600 (E_RNA) where: Base-Base interactions energy: -235.858 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.318 local terms energy: -113.406122 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -26.040 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -476.353540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.119418 (E_RNA) where: Base-Base interactions energy: -321.256 where: short stacking energy: -141.133 Base-Backbone interact. energy: 0.943 local terms energy: -156.806707 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -460.166739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.339762 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -134.846 Base-Backbone interact. energy: 3.837 local terms energy: -166.131128 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -435.180241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.180241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.385121 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.414 local terms energy: -142.730283 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.414 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -445.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.024329 (E_RNA) where: Base-Base interactions energy: -284.624 where: short stacking energy: -123.664 Base-Backbone interact. energy: 0.304 local terms energy: -161.704688 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -37.444 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: 50 Temperature: 1.100000 Total energy: -418.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.851184 (E_RNA) where: Base-Base interactions energy: -283.882 where: short stacking energy: -124.198 Base-Backbone interact. energy: 0.413 local terms energy: -135.381349 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -34.325 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: 50 Temperature: 1.150000 Total energy: -404.074413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.245393 (E_RNA) where: Base-Base interactions energy: -269.610 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.601 local terms energy: -134.034887 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.394 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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -391.177971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.264458 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.592 local terms energy: -123.690716 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -32.858 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -345.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579781 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -95.351 Base-Backbone interact. energy: 3.165 local terms energy: -129.102470 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -27.988 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -358.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.168290 (E_RNA) where: Base-Base interactions energy: -230.790 where: short stacking energy: -98.302 Base-Backbone interact. energy: 1.359 local terms energy: -129.736934 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -355.563107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.563107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.530523 (E_RNA) where: Base-Base interactions energy: -238.025 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.421 local terms energy: -118.084033 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -487.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601343 (E_RNA) where: Base-Base interactions energy: -322.898 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.801 local terms energy: -163.901807 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.126 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: 51 Temperature: 0.950000 Total energy: -449.014536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.360677 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -132.548 Base-Backbone interact. energy: -1.125 local terms energy: -156.996032 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -443.784416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.217784 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -128.425 Base-Backbone interact. energy: -1.485 local terms energy: -156.861076 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -446.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530583 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.312 local terms energy: -152.304955 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -415.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464884 (E_RNA) where: Base-Base interactions energy: -277.213 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.275 local terms energy: -137.977420 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -400.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.600051 (E_RNA) where: Base-Base interactions energy: -277.029 where: short stacking energy: -123.070 Base-Backbone interact. energy: 0.529 local terms energy: -125.100526 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -381.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.520317 (E_RNA) where: Base-Base interactions energy: -239.831 where: short stacking energy: -106.258 Base-Backbone interact. energy: 0.624 local terms energy: -142.313257 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -360.890884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.890884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478650 (E_RNA) where: Base-Base interactions energy: -237.434 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.204 local terms energy: -123.840672 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.382 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -351.425628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.425628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.899625 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.952 local terms energy: -124.252233 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -345.981464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.981464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.429512 (E_RNA) where: Base-Base interactions energy: -227.569 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.954 local terms energy: -118.906858 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -481.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417496 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.349 local terms energy: -158.549278 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -443.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094154 (E_RNA) where: Base-Base interactions energy: -292.754 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.143 local terms energy: -151.196612 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -441.275328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.275328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.574435 (E_RNA) where: Base-Base interactions energy: -288.686 where: short stacking energy: -134.138 Base-Backbone interact. energy: 0.383 local terms energy: -154.271005 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -429.189529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.760408 (E_RNA) where: Base-Base interactions energy: -283.968 where: short stacking energy: -119.513 Base-Backbone interact. energy: -1.263 local terms energy: -144.529661 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -400.106626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.106626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382442 (E_RNA) where: Base-Base interactions energy: -263.410 where: short stacking energy: -116.547 Base-Backbone interact. energy: 1.789 local terms energy: -138.761433 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -30.556 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -398.303379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.303379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.421374 (E_RNA) where: Base-Base interactions energy: -263.688 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.178 local terms energy: -134.554497 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -390.981006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.981006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.459299 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -110.746 Base-Backbone interact. energy: -1.436 local terms energy: -139.206354 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.861 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -373.684710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596763 (E_RNA) where: Base-Base interactions energy: -244.038 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.216 local terms energy: -130.343174 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -344.632357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.163920 (E_RNA) where: Base-Base interactions energy: -217.730 where: short stacking energy: -84.985 Base-Backbone interact. energy: -1.218 local terms energy: -126.215911 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -24.117 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: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -333.925548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.925548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.084735 (E_RNA) where: Base-Base interactions energy: -225.601 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.667 local terms energy: -108.816965 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -488.691578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.851377 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.186 local terms energy: -158.422896 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -43.778 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -481.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.000815 (E_RNA) where: Base-Base interactions energy: -321.585 where: short stacking energy: -147.826 Base-Backbone interact. energy: -1.306 local terms energy: -159.109349 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -465.377828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.503443 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.922 local terms energy: -142.495762 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -42.667 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -408.432841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.432841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.651494 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.476 local terms energy: -141.614745 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -397.963924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.159963 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.260 local terms energy: -136.728921 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -421.347225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.347225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.864761 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -128.712 Base-Backbone interact. energy: -1.319 local terms energy: -149.577414 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -39.616 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -386.828523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933520 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.723 local terms energy: -125.629326 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -404.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.732793 (E_RNA) where: Base-Base interactions energy: -277.711 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.975 local terms energy: -127.046428 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -356.050154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.050154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111240 (E_RNA) where: Base-Base interactions energy: -233.014 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.287 local terms energy: -123.809841 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -26.247 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -348.805993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.805993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996335 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.780 local terms energy: -114.572943 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -494.962983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.962983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.588195 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.115 local terms energy: -157.236029 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -482.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558314 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -147.367 Base-Backbone interact. energy: 0.073 local terms energy: -163.788250 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -45.299 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: 54 Temperature: 1.000000 Total energy: -463.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.552642 (E_RNA) where: Base-Base interactions energy: -302.620 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.132 local terms energy: -160.800150 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -37.358 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -424.857869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.857869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.184576 (E_RNA) where: Base-Base interactions energy: -270.128 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.099 local terms energy: -154.957835 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.349 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -423.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.878675 (E_RNA) where: Base-Base interactions energy: -291.758 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.435 local terms energy: -131.685442 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -413.686326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.686326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204775 (E_RNA) where: Base-Base interactions energy: -276.928 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.136 local terms energy: -137.140732 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -37.054 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -397.138784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490921 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.545 local terms energy: -137.406041 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.167 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: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -375.316431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.316431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.306673 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -107.440 Base-Backbone interact. energy: -1.715 local terms energy: -133.146280 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -375.137171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501824 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -114.194 Base-Backbone interact. energy: -1.381 local terms energy: -110.043147 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -32.335 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -341.796829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.796829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.833103 (E_RNA) where: Base-Base interactions energy: -226.740 where: short stacking energy: -101.997 Base-Backbone interact. energy: 0.183 local terms energy: -115.275923 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -19.709 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -489.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887827 (E_RNA) where: Base-Base interactions energy: -327.697 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.299 local terms energy: -161.891638 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.366 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -480.467555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827486 (E_RNA) where: Base-Base interactions energy: -316.298 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.319 local terms energy: -164.210941 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -451.876181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.876181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.093272 (E_RNA) where: Base-Base interactions energy: -296.927 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.496 local terms energy: -154.670439 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -465.790523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212336 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.679 local terms energy: -150.996670 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.788 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -436.337326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.337326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.876144 (E_RNA) where: Base-Base interactions energy: -292.862 where: short stacking energy: -129.235 Base-Backbone interact. energy: 1.612 local terms energy: -145.626343 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -398.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.234312 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.489 local terms energy: -129.250955 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -35.499 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: 55 Temperature: 1.200000 Total energy: -395.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734111 (E_RNA) where: Base-Base interactions energy: -264.691 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.051 local terms energy: -130.992596 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -34.870 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -372.041460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.236468 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.415 local terms energy: -136.726980 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -359.010120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.240603 (E_RNA) where: Base-Base interactions energy: -230.553 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.916 local terms energy: -127.771398 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -32.568 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: 55 Temperature: 1.350000 Total energy: -343.063413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.063413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.443951 (E_RNA) where: Base-Base interactions energy: -226.472 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.425 local terms energy: -116.547025 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -21.361 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -491.932904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119698 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -152.709 Base-Backbone interact. energy: 0.021 local terms energy: -167.932084 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.379 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -472.918443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.662790 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.083 local terms energy: -154.396144 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -46.218 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -457.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254114 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -134.013 Base-Backbone interact. energy: -0.102 local terms energy: -152.388414 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -41.726 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -448.485157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.485157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873832 (E_RNA) where: Base-Base interactions energy: -308.150 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.088 local terms energy: -140.635791 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -411.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.981988 (E_RNA) where: Base-Base interactions energy: -282.137 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.422 local terms energy: -130.422778 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -421.332091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.816730 (E_RNA) where: Base-Base interactions energy: -285.218 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.514 local terms energy: -136.085233 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -398.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499233 (E_RNA) where: Base-Base interactions energy: -270.150 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.628 local terms energy: -127.720864 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -365.081936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468262 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.233 local terms energy: -123.812323 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.126 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -358.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.657745 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.393 local terms energy: -109.053147 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -341.556220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.556220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.147017 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -91.557 Base-Backbone interact. energy: 0.363 local terms energy: -118.124562 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -482.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433494 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.176 local terms energy: -164.976660 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -43.548 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -478.918949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365256 (E_RNA) where: Base-Base interactions energy: -322.860 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.186 local terms energy: -156.319367 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.621 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -466.020734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.020734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249720 (E_RNA) where: Base-Base interactions energy: -311.329 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.157 local terms energy: -154.764276 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -449.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237941 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.113 local terms energy: -147.316054 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -38.860 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: 57 Temperature: 1.100000 Total energy: -414.039182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.039182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.338382 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.180 local terms energy: -137.311234 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -35.716 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -401.791866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.791866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.345518 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.638 local terms energy: -128.183322 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -38.021 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -394.140464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303864 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.139 local terms energy: -133.214591 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -36.011 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -364.412008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.412008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.910732 (E_RNA) where: Base-Base interactions energy: -239.723 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.218 local terms energy: -124.969824 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -25.707 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -354.799680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.401288 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.536 local terms energy: -122.167749 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.731 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -353.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.778035 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -109.258 Base-Backbone interact. energy: -0.233 local terms energy: -121.725291 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -32.743 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: 58 Temperature: 0.900000 Total energy: -483.494942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022274 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.190 local terms energy: -163.939148 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -478.993877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.027211 (E_RNA) where: Base-Base interactions energy: -309.987 where: short stacking energy: -139.255 Base-Backbone interact. energy: 0.441 local terms energy: -169.481093 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.794 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -450.671226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.945602 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.615 local terms energy: -146.840546 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -42.191 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -421.662029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.662029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.468904 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.109 local terms energy: -141.871140 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -428.706955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.706955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.928636 (E_RNA) where: Base-Base interactions energy: -292.751 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.619 local terms energy: -136.797035 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -40.797 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -402.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.195583 (E_RNA) where: Base-Base interactions energy: -274.514 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.359 local terms energy: -128.322325 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -401.994472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.398349 (E_RNA) where: Base-Base interactions energy: -260.713 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.063 local terms energy: -141.621708 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -393.009547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613130 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -111.982 Base-Backbone interact. energy: 0.854 local terms energy: -140.808476 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -374.152699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404797 (E_RNA) where: Base-Base interactions energy: -249.880 where: short stacking energy: -106.352 Base-Backbone interact. energy: 0.095 local terms energy: -124.619633 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -348.936467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.096476 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.503 local terms energy: -103.419920 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -27.413 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -471.213784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250743 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -142.502 Base-Backbone interact. energy: 0.548 local terms energy: -150.491464 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.513 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: 59 Temperature: 0.950000 Total energy: -484.409888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576176 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.921 local terms energy: -161.652398 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.168 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -461.581639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.581639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.616242 (E_RNA) where: Base-Base interactions energy: -312.920 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.383 local terms energy: -149.313056 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -414.573357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.573357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.746647 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.272 local terms energy: -142.846702 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -399.920393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.920393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.709168 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.816 local terms energy: -140.962230 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.316 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -381.844106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536704 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.047 local terms energy: -141.503765 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -387.307825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.484942 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -105.344 Base-Backbone interact. energy: -1.338 local terms energy: -118.871501 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -359.304285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.304285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726653 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -114.447 Base-Backbone interact. energy: 2.219 local terms energy: -111.770106 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -368.576481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.576481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.172012 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.176 local terms energy: -116.303964 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -357.792225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.792225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384404 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.073 local terms energy: -128.920587 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -30.338 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: 60 Temperature: 0.900000 Total energy: -486.300484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.670537 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -148.783 Base-Backbone interact. energy: 0.488 local terms energy: -160.271116 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -459.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769381 (E_RNA) where: Base-Base interactions energy: -309.443 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.109 local terms energy: -150.217669 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -459.567657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.886595 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.264 local terms energy: -152.759961 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -41.682 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: 60 Temperature: 1.050000 Total energy: -434.451353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.451353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.487294 (E_RNA) where: Base-Base interactions energy: -292.416 where: short stacking energy: -131.108 Base-Backbone interact. energy: 1.408 local terms energy: -143.479492 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.566 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -390.536498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.536498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023238 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.173 local terms energy: -141.625057 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -397.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.663950 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.283 local terms energy: -137.069675 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -372.680812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.680812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.058597 (E_RNA) where: Base-Base interactions energy: -246.307 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.107 local terms energy: -126.643752 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -31.532 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -367.476799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.476799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.484151 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -97.958 Base-Backbone interact. energy: 1.511 local terms energy: -134.521454 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -370.725723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138792 (E_RNA) where: Base-Base interactions energy: -236.390 where: short stacking energy: -113.056 Base-Backbone interact. energy: 3.099 local terms energy: -137.847790 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.565 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -336.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.505358 (E_RNA) where: Base-Base interactions energy: -219.387 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.407 local terms energy: -117.711336 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -478.850338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.850338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629871 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -143.845 Base-Backbone interact. energy: 0.028 local terms energy: -162.110175 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -494.576320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811076 (E_RNA) where: Base-Base interactions energy: -324.490 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.169 local terms energy: -170.152041 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -46.696 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -459.692587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.823714 (E_RNA) where: Base-Base interactions energy: -305.095 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.204 local terms energy: -154.524620 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.771 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -425.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604417 (E_RNA) where: Base-Base interactions energy: -284.941 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.312 local terms energy: -140.351509 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -416.079558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.079558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.855796 (E_RNA) where: Base-Base interactions energy: -281.976 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.150 local terms energy: -134.729630 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -391.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.999666 (E_RNA) where: Base-Base interactions energy: -262.592 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.045 local terms energy: -129.361938 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -368.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.811557 (E_RNA) where: Base-Base interactions energy: -242.936 where: short stacking energy: -107.118 Base-Backbone interact. energy: 0.342 local terms energy: -126.217544 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -27.205 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -370.771500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.771500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474139 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -113.646 Base-Backbone interact. energy: 0.862 local terms energy: -125.731512 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -382.135600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643203 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.075 local terms energy: -135.077682 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.310 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -350.430507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.051033 (E_RNA) where: Base-Base interactions energy: -233.151 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.608 local terms energy: -117.292058 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -486.669133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.669133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.040774 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.594 local terms energy: -169.557503 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -473.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.880862 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -133.201 Base-Backbone interact. energy: 2.428 local terms energy: -155.831970 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -437.536787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.536787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.847247 (E_RNA) where: Base-Base interactions energy: -287.283 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.833 local terms energy: -149.731672 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -432.547347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.547347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.898228 (E_RNA) where: Base-Base interactions energy: -282.093 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.527 local terms energy: -150.278772 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -418.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339023 (E_RNA) where: Base-Base interactions energy: -278.277 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.350 local terms energy: -140.712010 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -403.012083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.259896 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.270 local terms energy: -141.391079 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -34.927 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -376.359113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.359113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960195 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -109.270 Base-Backbone interact. energy: -1.044 local terms energy: -127.837904 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -358.577661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.577661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.161537 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -98.029 Base-Backbone interact. energy: -1.864 local terms energy: -123.645252 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -30.255 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -336.367179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.106392 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -94.400 Base-Backbone interact. energy: -1.759 local terms energy: -118.509320 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -338.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.949909 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -97.000 Base-Backbone interact. energy: -1.233 local terms energy: -113.083178 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -489.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.476339 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.107 local terms energy: -156.502400 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -481.510092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.510092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.720930 (E_RNA) where: Base-Base interactions energy: -325.027 where: short stacking energy: -135.476 Base-Backbone interact. energy: 0.287 local terms energy: -156.981565 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -41.153 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -449.774525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177056 (E_RNA) where: Base-Base interactions energy: -297.703 where: short stacking energy: -129.790 Base-Backbone interact. energy: 0.606 local terms energy: -153.080983 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -435.173177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.173177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.695518 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -126.655 Base-Backbone interact. energy: 0.841 local terms energy: -148.037339 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -411.304330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.304330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.654299 (E_RNA) where: Base-Base interactions energy: -272.798 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.772 local terms energy: -138.084893 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -381.435305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655674 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.518 local terms energy: -125.242397 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -29.567 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -384.388799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684194 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -115.103 Base-Backbone interact. energy: 1.335 local terms energy: -142.558215 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -395.628832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.628832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.118462 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.140 local terms energy: -135.649994 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -32.817 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: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -353.480714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.480714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.906303 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.033 local terms energy: -110.859030 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -351.532209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.532209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.611903 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.592 local terms energy: -121.657263 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -481.668386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877428 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.136 local terms energy: -152.108055 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -46.130 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -478.556253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650130 (E_RNA) where: Base-Base interactions energy: -325.187 where: short stacking energy: -130.886 Base-Backbone interact. energy: 0.001 local terms energy: -153.463738 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -456.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099325 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -136.814 Base-Backbone interact. energy: 0.265 local terms energy: -152.220433 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -435.971133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191377 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.147 local terms energy: -145.568866 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.057 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -412.809655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.809655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.998182 (E_RNA) where: Base-Base interactions energy: -267.550 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.751 local terms energy: -144.696854 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039460 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -115.586 Base-Backbone interact. energy: -1.080 local terms energy: -133.144578 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -30.249 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -377.042950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.675492 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.232 local terms energy: -135.783304 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -368.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124852 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.358 local terms energy: -110.077387 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -345.637442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.276396 (E_RNA) where: Base-Base interactions energy: -223.794 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.280 local terms energy: -123.202429 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -350.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.945430 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.136 local terms energy: -98.759952 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -484.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729410 (E_RNA) where: Base-Base interactions energy: -318.488 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.586 local terms energy: -165.655172 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.393 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -488.045874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.208052 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -139.915 Base-Backbone interact. energy: 0.225 local terms energy: -171.446721 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -445.108035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.108035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335642 (E_RNA) where: Base-Base interactions energy: -301.483 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.144 local terms energy: -143.708952 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -42.542 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -440.499206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.499206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.797369 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.285 local terms energy: -139.102701 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -38.813 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -419.715446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.715446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.975778 (E_RNA) where: Base-Base interactions energy: -288.764 where: short stacking energy: -117.471 Base-Backbone interact. energy: 1.640 local terms energy: -132.852095 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -34.403 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -392.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978900 (E_RNA) where: Base-Base interactions energy: -253.700 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.647 local terms energy: -138.631878 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -355.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597553 (E_RNA) where: Base-Base interactions energy: -227.048 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.450 local terms energy: -128.099992 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -27.197 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -376.364762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.364762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.053843 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -114.293 Base-Backbone interact. energy: 0.837 local terms energy: -127.709139 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -368.050646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.307943 (E_RNA) where: Base-Base interactions energy: -240.097 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.348 local terms energy: -127.863648 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -347.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622830 (E_RNA) where: Base-Base interactions energy: -224.378 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.156 local terms energy: -124.089021 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -491.346708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.346708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612172 (E_RNA) where: Base-Base interactions energy: -328.444 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.314 local terms energy: -163.854566 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -482.563478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.563478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.054374 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.889 local terms energy: -162.926776 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -452.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096060 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.354 local terms energy: -145.726177 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.559 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -433.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.805690 (E_RNA) where: Base-Base interactions energy: -299.271 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.491 local terms energy: -134.043538 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -398.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.164377 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.686 local terms energy: -140.577084 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -402.982090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.982090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.308574 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.465 local terms energy: -148.731302 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -40.448 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -387.683868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.288927 (E_RNA) where: Base-Base interactions energy: -261.586 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.257 local terms energy: -126.445907 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -27.147 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: 66 Temperature: 1.250000 Total energy: -368.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883367 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.929 local terms energy: -125.497802 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -362.331398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.331398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121706 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -105.632 Base-Backbone interact. energy: -1.608 local terms energy: -125.521505 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -339.162619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.162619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.321737 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.191 local terms energy: -111.015386 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -29.152 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -497.616780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762847 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.645 local terms energy: -161.932809 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.488 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -461.682001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.884565 (E_RNA) where: Base-Base interactions energy: -303.860 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.110 local terms energy: -157.914965 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -46.433 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -460.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.214912 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.813 local terms energy: -156.145725 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -406.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.966969 (E_RNA) where: Base-Base interactions energy: -273.193 where: short stacking energy: -127.670 Base-Backbone interact. energy: 1.261 local terms energy: -135.034515 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -393.912208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.686191 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -113.358 Base-Backbone interact. energy: -1.937 local terms energy: -125.844248 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -411.154123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.786104 (E_RNA) where: Base-Base interactions energy: -276.416 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.218 local terms energy: -135.152379 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -387.494653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.494653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701656 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -108.337 Base-Backbone interact. energy: -0.700 local terms energy: -137.920423 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -35.473 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -355.530238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.977273 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.508 local terms energy: -126.767660 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -29.098 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -343.578404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.457062 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.151 local terms energy: -113.049862 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -345.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.492267 (E_RNA) where: Base-Base interactions energy: -229.169 where: short stacking energy: -95.569 Base-Backbone interact. energy: 1.836 local terms energy: -119.158675 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -493.471909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646949 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.711 local terms energy: -167.573677 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.165 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -481.143596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303825 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.061 local terms energy: -163.763999 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.985 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -459.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.993080 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.139 local terms energy: -141.316017 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -405.481099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.481099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.512661 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.357 local terms energy: -137.560182 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -30.116 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -397.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.072682 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -113.960 Base-Backbone interact. energy: -1.442 local terms energy: -135.567614 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -395.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.546483 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.569 local terms energy: -146.620625 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -405.624819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.780945 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -113.971 Base-Backbone interact. energy: 0.469 local terms energy: -144.210043 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.467 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -360.513824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.513824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.869198 (E_RNA) where: Base-Base interactions energy: -234.963 where: short stacking energy: -100.661 Base-Backbone interact. energy: -1.091 local terms energy: -124.814870 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.248 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -381.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.385651 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.550 local terms energy: -124.584941 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -347.633272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.633272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.040392 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -103.950 Base-Backbone interact. energy: -1.950 local terms energy: -104.231582 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -492.343641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.343641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935773 (E_RNA) where: Base-Base interactions energy: -319.775 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.217 local terms energy: -172.943973 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.599 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -462.829291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991496 (E_RNA) where: Base-Base interactions energy: -308.265 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.390 local terms energy: -154.336759 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.683 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: 69 Temperature: 1.000000 Total energy: -460.435301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.610200 (E_RNA) where: Base-Base interactions energy: -310.354 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.651 local terms energy: -149.605216 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.135 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -402.286424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.286424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.579938 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -118.364 Base-Backbone interact. energy: 1.074 local terms energy: -132.439050 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -404.862160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.862160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592538 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -126.899 Base-Backbone interact. energy: 0.375 local terms energy: -137.358037 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -416.201699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.201699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.815192 (E_RNA) where: Base-Base interactions energy: -280.362 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.174 local terms energy: -136.279297 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -387.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352378 (E_RNA) where: Base-Base interactions energy: -260.564 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.263 local terms energy: -126.524984 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -31.231 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -382.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365972 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -117.259 Base-Backbone interact. energy: 0.431 local terms energy: -130.148006 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -29.919 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -349.262686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.262686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.705568 (E_RNA) where: Base-Base interactions energy: -230.268 where: short stacking energy: -96.888 Base-Backbone interact. energy: -1.407 local terms energy: -119.030599 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -335.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758453 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.204 local terms energy: -102.504910 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -498.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591565 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.573 local terms energy: -164.813358 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.980 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -477.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027233 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -146.280 Base-Backbone interact. energy: -2.314 local terms energy: -160.306995 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.840 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -433.590202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.590202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.722697 (E_RNA) where: Base-Base interactions energy: -277.814 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.189 local terms energy: -155.719867 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -42.233 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -414.546749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.658611 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -117.084 Base-Backbone interact. energy: 0.856 local terms energy: -142.449544 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.115 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -426.903753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.903753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.239464 (E_RNA) where: Base-Base interactions energy: -290.299 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.312 local terms energy: -136.628374 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -41.428 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -416.885520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.885520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.338512 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -117.412 Base-Backbone interact. energy: 1.147 local terms energy: -146.962828 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -36.958 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -395.225256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036548 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.522 local terms energy: -138.562707 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -408.311020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.311020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.373247 (E_RNA) where: Base-Base interactions energy: -270.290 where: short stacking energy: -119.953 Base-Backbone interact. energy: 0.729 local terms energy: -138.812903 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -359.058663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.058663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452693 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -95.428 Base-Backbone interact. energy: -1.660 local terms energy: -125.453130 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -17.813 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -336.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.531154 (E_RNA) where: Base-Base interactions energy: -217.951 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.283 local terms energy: -122.296659 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -501.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677219 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.756 local terms energy: -168.837271 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.477 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -474.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.879541 (E_RNA) where: Base-Base interactions energy: -317.063 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.625 local terms energy: -157.191893 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -42.697 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -436.041033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.041033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.056255 (E_RNA) where: Base-Base interactions energy: -281.421 where: short stacking energy: -124.895 Base-Backbone interact. energy: -0.786 local terms energy: -154.848994 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -432.040093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.040093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.280334 (E_RNA) where: Base-Base interactions energy: -293.714 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.038 local terms energy: -138.528361 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -35.123 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -422.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265142 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.144 local terms energy: -141.940615 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -35.484 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -382.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.508022 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.164 local terms energy: -129.198692 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -32.285 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -382.722208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.397317 (E_RNA) where: Base-Base interactions energy: -247.065 where: short stacking energy: -94.132 Base-Backbone interact. energy: -1.078 local terms energy: -135.254013 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.535 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -375.531236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.531236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869460 (E_RNA) where: Base-Base interactions energy: -239.458 where: short stacking energy: -98.994 Base-Backbone interact. energy: 0.542 local terms energy: -137.952706 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -352.906095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.906095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.198490 (E_RNA) where: Base-Base interactions energy: -224.753 where: short stacking energy: -88.715 Base-Backbone interact. energy: 0.044 local terms energy: -128.489187 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -23.647 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -348.694101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.694101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.787757 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -111.001 Base-Backbone interact. energy: -0.242 local terms energy: -117.569888 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -501.430472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.430472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.196961 (E_RNA) where: Base-Base interactions energy: -331.875 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.816 local terms energy: -169.505263 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -478.473357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.791009 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.475 local terms energy: -163.096441 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -440.284486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.501874 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -132.005 Base-Backbone interact. energy: -0.157 local terms energy: -158.807518 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -438.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.166391 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.113 local terms energy: -154.127507 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -412.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.139587 (E_RNA) where: Base-Base interactions energy: -272.426 where: short stacking energy: -116.907 Base-Backbone interact. energy: -0.900 local terms energy: -138.813748 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -33.828 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: 72 Temperature: 1.150000 Total energy: -408.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.217151 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -126.731 Base-Backbone interact. energy: -1.380 local terms energy: -136.332297 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -363.420622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.420622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905108 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.585 local terms energy: -132.445112 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -28.451 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -362.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930184 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -100.690 Base-Backbone interact. energy: 0.092 local terms energy: -114.336953 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -25.682 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -350.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910069 (E_RNA) where: Base-Base interactions energy: -233.524 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.278 local terms energy: -117.108561 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -26.370 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -337.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.806793 (E_RNA) where: Base-Base interactions energy: -213.859 where: short stacking energy: -84.576 Base-Backbone interact. energy: -1.467 local terms energy: -122.481393 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -490.709286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.986914 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.587 local terms energy: -162.455716 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.858 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -466.965163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.965163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176779 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -133.447 Base-Backbone interact. energy: -1.392 local terms energy: -164.567954 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -455.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.251341 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -140.634 Base-Backbone interact. energy: -1.297 local terms energy: -148.127720 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.870 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -404.399408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.733828 (E_RNA) where: Base-Base interactions energy: -268.502 where: short stacking energy: -111.824 Base-Backbone interact. energy: -1.069 local terms energy: -135.162462 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -435.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.338410 (E_RNA) where: Base-Base interactions energy: -290.771 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.063 local terms energy: -145.504209 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -38.503 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -393.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.695962 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.186 local terms energy: -145.113992 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -28.855 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -386.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804900 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -113.226 Base-Backbone interact. energy: 0.334 local terms energy: -134.460135 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -30.447 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -361.068167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231769 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -95.217 Base-Backbone interact. energy: -0.314 local terms energy: -125.591068 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -347.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.390861 (E_RNA) where: Base-Base interactions energy: -239.732 where: short stacking energy: -102.225 Base-Backbone interact. energy: 0.257 local terms energy: -108.916158 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -23.983 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -374.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445254 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.098 local terms energy: -134.185056 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -488.531677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.531677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642441 (E_RNA) where: Base-Base interactions energy: -327.681 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.077 local terms energy: -160.884453 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.495 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -476.535258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.535258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775000 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.882 local terms energy: -158.649529 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -42.887 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -479.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321443 (E_RNA) where: Base-Base interactions energy: -318.865 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.039 local terms energy: -161.416810 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.426 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -414.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.069383 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.499 local terms energy: -141.342036 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -445.040706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.418612 (E_RNA) where: Base-Base interactions energy: -298.656 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.381 local terms energy: -146.381953 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.737 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -391.300760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300040 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -107.486 Base-Backbone interact. energy: -0.211 local terms energy: -124.423836 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -403.539584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.539584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.643309 (E_RNA) where: Base-Base interactions energy: -272.772 where: short stacking energy: -121.850 Base-Backbone interact. energy: 2.384 local terms energy: -133.254809 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -36.046 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -365.306329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.435787 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.111 local terms energy: -111.216274 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -369.722107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403143 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -93.601 Base-Backbone interact. energy: -1.242 local terms energy: -135.432746 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -30.270 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -338.518650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.518650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.532271 (E_RNA) where: Base-Base interactions energy: -214.772 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.477 local terms energy: -124.283883 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -495.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712069 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.493 local terms energy: -169.352130 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -485.632694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.794482 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -147.800 Base-Backbone interact. energy: -1.325 local terms energy: -162.575786 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -45.748 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: 75 Temperature: 1.000000 Total energy: -455.245364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.583026 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.451 local terms energy: -150.045329 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.278 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -450.890113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.659661 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.092 local terms energy: -143.332026 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -443.921619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.921619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385425 (E_RNA) where: Base-Base interactions energy: -309.611 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.461 local terms energy: -134.314079 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -33.723 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -412.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.182718 (E_RNA) where: Base-Base interactions energy: -284.854 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.424 local terms energy: -126.904648 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -376.384650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.978883 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.356 local terms energy: -124.501488 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -21.950 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -373.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370399 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -103.635 Base-Backbone interact. energy: 0.776 local terms energy: -108.909512 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -364.174222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.574888 (E_RNA) where: Base-Base interactions energy: -240.472 where: short stacking energy: -105.367 Base-Backbone interact. energy: -1.024 local terms energy: -123.078278 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -30.679 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: 75 Temperature: 1.350000 Total energy: -329.284847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824296 (E_RNA) where: Base-Base interactions energy: -229.802 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.472 local terms energy: -99.550661 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -491.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.860674 (E_RNA) where: Base-Base interactions energy: -326.991 where: short stacking energy: -147.533 Base-Backbone interact. energy: 0.307 local terms energy: -165.176859 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -44.877 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -472.905744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.905744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.126228 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.956 local terms energy: -154.467717 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.291 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -459.443896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.805484 (E_RNA) where: Base-Base interactions energy: -305.814 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.503 local terms energy: -153.487890 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -437.768377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.827880 (E_RNA) where: Base-Base interactions energy: -298.236 where: short stacking energy: -134.470 Base-Backbone interact. energy: 2.017 local terms energy: -141.608399 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -431.581803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.581803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032418 (E_RNA) where: Base-Base interactions energy: -294.650 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.322 local terms energy: -137.060070 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -415.506472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.506472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.506472 (E_RNA) where: Base-Base interactions energy: -289.347 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.164 local terms energy: -125.995264 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -373.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440193 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.145 local terms energy: -120.744549 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -369.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738961 (E_RNA) where: Base-Base interactions energy: -247.542 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.107 local terms energy: -123.090481 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -335.339336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.339336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.500065 (E_RNA) where: Base-Base interactions energy: -214.982 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.112 local terms energy: -120.405904 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -25.584 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -347.263606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.291394 (E_RNA) where: Base-Base interactions energy: -226.037 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.971 local terms energy: -121.283438 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -495.968644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100921 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.694 local terms energy: -164.746680 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -46.157 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: 77 Temperature: 0.950000 Total energy: -472.798286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.798286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016987 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -130.791 Base-Backbone interact. energy: 0.654 local terms energy: -154.976387 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -37.667 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -455.561227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924089 (E_RNA) where: Base-Base interactions energy: -307.065 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.228 local terms energy: -148.631098 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -420.811089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.811089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.248167 (E_RNA) where: Base-Base interactions energy: -274.567 where: short stacking energy: -119.226 Base-Backbone interact. energy: -1.081 local terms energy: -145.600390 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -39.350 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -403.626010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.099414 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -115.354 Base-Backbone interact. energy: -1.024 local terms energy: -126.536874 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -379.672733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.935655 (E_RNA) where: Base-Base interactions energy: -247.850 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.567 local terms energy: -131.517991 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -393.515795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.789918 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.461 local terms energy: -121.475074 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.869 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -354.318341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.318341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.429551 (E_RNA) where: Base-Base interactions energy: -243.812 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.178 local terms energy: -110.439909 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -24.370 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -353.397915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.397915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284538 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.300 local terms energy: -116.711812 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -338.519885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.181158 (E_RNA) where: Base-Base interactions energy: -227.484 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.472 local terms energy: -111.225204 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -25.280 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -492.592578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.878391 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.587 local terms energy: -159.185936 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.437 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -472.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.910171 (E_RNA) where: Base-Base interactions energy: -321.630 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.135 local terms energy: -151.145124 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -37.707 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -462.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876491 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.538 local terms energy: -151.417269 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -42.480 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -404.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.604955 (E_RNA) where: Base-Base interactions energy: -262.628 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.348 local terms energy: -141.628963 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -409.113549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.113549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.510955 (E_RNA) where: Base-Base interactions energy: -264.362 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.195 local terms energy: -144.953555 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -32.072 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -387.147310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.147310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530772 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.700 local terms energy: -127.412508 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -379.308735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.308735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.720334 (E_RNA) where: Base-Base interactions energy: -242.139 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.773 local terms energy: -136.808780 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -380.834180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.834180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237593 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.376 local terms energy: -129.183055 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -29.611 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -374.189342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.189342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490419 (E_RNA) where: Base-Base interactions energy: -231.859 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.530 local terms energy: -142.101423 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -33.713 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -361.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.977219 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.137 local terms energy: -120.529917 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -25.826 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -500.971919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.971919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573971 (E_RNA) where: Base-Base interactions energy: -330.241 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.060 local terms energy: -171.272909 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.959 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -485.300871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969006 (E_RNA) where: Base-Base interactions energy: -323.021 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.252 local terms energy: -162.695657 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -473.050960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.050960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191040 (E_RNA) where: Base-Base interactions energy: -311.076 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.119 local terms energy: -161.996385 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.358 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -416.354728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.354728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959535 (E_RNA) where: Base-Base interactions energy: -264.396 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.813 local terms energy: -151.750189 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -397.246729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.382541 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.081 local terms energy: -144.759794 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -33.723 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -394.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.111063 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -114.681 Base-Backbone interact. energy: 0.301 local terms energy: -135.145124 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -33.271 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -387.522594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842130 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -107.745 Base-Backbone interact. energy: 0.596 local terms energy: -126.763162 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.500 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -396.436807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.436807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.298131 (E_RNA) where: Base-Base interactions energy: -267.518 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.289 local terms energy: -129.491008 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -367.467362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.522235 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.810 local terms energy: -125.846570 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.264 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -336.834938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813473 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.053 local terms energy: -116.780054 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -503.115200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842306 (E_RNA) where: Base-Base interactions energy: -331.602 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.034 local terms energy: -172.205882 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -490.620711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647348 (E_RNA) where: Base-Base interactions energy: -327.389 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.362 local terms energy: -163.620754 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.741 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -446.992658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.992658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.299169 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.149 local terms energy: -145.450078 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -38.858 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -427.537023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865973 (E_RNA) where: Base-Base interactions energy: -282.841 where: short stacking energy: -123.316 Base-Backbone interact. energy: -1.052 local terms energy: -143.973004 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -36.779 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: 80 Temperature: 1.100000 Total energy: -418.731287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.731287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304568 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -128.861 Base-Backbone interact. energy: 0.361 local terms energy: -139.301937 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -38.720 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -391.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.261860 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.597 local terms energy: -128.574441 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -27.332 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -374.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.713088 (E_RNA) where: Base-Base interactions energy: -249.144 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.563 local terms energy: -125.006965 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -373.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096523 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.265 local terms energy: -127.466537 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.004 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -362.782964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374131 (E_RNA) where: Base-Base interactions energy: -247.657 where: short stacking energy: -107.537 Base-Backbone interact. energy: 0.541 local terms energy: -116.258110 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -361.086647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.414367 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.401 local terms energy: -113.243124 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.629 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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -486.263244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434495 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.181 local terms energy: -165.239606 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -44.772 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -476.067791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484653 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.460 local terms energy: -160.496088 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -435.192327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.192327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673709 (E_RNA) where: Base-Base interactions energy: -289.154 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.134 local terms energy: -146.385732 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -418.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.975107 (E_RNA) where: Base-Base interactions energy: -274.946 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.564 local terms energy: -143.465158 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -39.064 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -416.828058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.828058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.124316 (E_RNA) where: Base-Base interactions energy: -283.638 where: short stacking energy: -124.617 Base-Backbone interact. energy: -0.119 local terms energy: -133.367423 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.518 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -429.839359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.839359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.983730 (E_RNA) where: Base-Base interactions energy: -278.785 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.543 local terms energy: -150.655401 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.324 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -374.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.205547 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -105.643 Base-Backbone interact. energy: -1.500 local terms energy: -132.495971 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.068 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -381.729594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.729594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482251 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.305 local terms energy: -136.791944 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -33.384 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -361.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555394 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.987 local terms energy: -119.641891 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -353.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.197610 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.211 local terms energy: -117.464063 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -26.659 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -485.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890754 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.797 local terms energy: -148.048634 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -44.470 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -476.360625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.360625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748591 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.800 local terms energy: -158.019462 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -43.745 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: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -442.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.770973 (E_RNA) where: Base-Base interactions energy: -288.408 where: short stacking energy: -135.250 Base-Backbone interact. energy: -1.376 local terms energy: -152.987497 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -41.339 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -438.251390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.251390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441835 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.533 local terms energy: -143.662075 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -37.645 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: 82 Temperature: 1.100000 Total energy: -415.956310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.706517 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.179 local terms energy: -139.787796 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -390.829955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.307866 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -113.473 Base-Backbone interact. energy: -1.818 local terms energy: -137.008351 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -394.816092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.816092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.940696 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -119.806 Base-Backbone interact. energy: 0.740 local terms energy: -130.861540 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -29.640 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: 82 Temperature: 1.250000 Total energy: -381.865600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.865600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.699603 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.969 local terms energy: -133.094753 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -356.146642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.146642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240430 (E_RNA) where: Base-Base interactions energy: -231.885 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.351 local terms energy: -125.004256 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -381.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.170745 (E_RNA) where: Base-Base interactions energy: -257.964 where: short stacking energy: -108.202 Base-Backbone interact. energy: 0.916 local terms energy: -125.122187 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -30.674 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -491.909009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.909009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.956185 (E_RNA) where: Base-Base interactions energy: -339.101 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.124 local terms energy: -152.731006 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -44.643 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -467.934143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.007923 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.112 local terms energy: -162.527848 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.015 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -450.467518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528841 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.031 local terms energy: -147.026967 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -40.799 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -437.712683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.108894 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.304 local terms energy: -147.658931 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -42.344 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -423.048106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.048106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.805417 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.059 local terms energy: -146.800082 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -394.026492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.026492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.118643 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -119.462 Base-Backbone interact. energy: -0.263 local terms energy: -134.701684 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -374.638249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.638249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.165835 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -107.624 Base-Backbone interact. energy: 2.067 local terms energy: -134.292102 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -32.413 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -374.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515601 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -99.549 Base-Backbone interact. energy: -1.001 local terms energy: -131.544975 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -22.368 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -359.031005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.031005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242796 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.803 local terms energy: -118.622717 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.033 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -355.495658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752306 (E_RNA) where: Base-Base interactions energy: -227.610 where: short stacking energy: -91.428 Base-Backbone interact. energy: 0.200 local terms energy: -128.343150 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -24.750 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -489.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296338 (E_RNA) where: Base-Base interactions energy: -326.675 where: short stacking energy: -140.884 Base-Backbone interact. energy: 0.168 local terms energy: -162.788554 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -490.544052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893999 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.245 local terms energy: -160.938451 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.673 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -462.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.132484 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.025 local terms energy: -159.523712 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.951 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -445.395908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.395908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.469651 (E_RNA) where: Base-Base interactions energy: -301.974 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.144 local terms energy: -143.351570 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.478 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: 84 Temperature: 1.100000 Total energy: -436.046978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.556670 (E_RNA) where: Base-Base interactions energy: -289.208 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.497 local terms energy: -146.851517 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -42.470 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -393.854740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038637 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -114.680 Base-Backbone interact. energy: 1.010 local terms energy: -127.736200 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -31.913 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -403.620663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.620663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.181513 (E_RNA) where: Base-Base interactions energy: -268.618 where: short stacking energy: -106.080 Base-Backbone interact. energy: 0.357 local terms energy: -135.920714 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -377.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370415 (E_RNA) where: Base-Base interactions energy: -255.788 where: short stacking energy: -103.662 Base-Backbone interact. energy: -1.430 local terms energy: -121.151916 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -347.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863114 (E_RNA) where: Base-Base interactions energy: -226.875 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.437 local terms energy: -120.551996 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -20.953 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -343.239550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.239550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.533014 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.747 local terms energy: -119.399550 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.546 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -487.870749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.061069 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -136.705 Base-Backbone interact. energy: 0.366 local terms energy: -161.818081 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -40.844 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -487.760534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.760534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.845635 (E_RNA) where: Base-Base interactions energy: -327.784 where: short stacking energy: -141.513 Base-Backbone interact. energy: 0.139 local terms energy: -160.201349 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.353 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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -447.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.145182 (E_RNA) where: Base-Base interactions energy: -302.182 where: short stacking energy: -125.658 Base-Backbone interact. energy: 0.378 local terms energy: -146.341678 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -461.584554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.813959 (E_RNA) where: Base-Base interactions energy: -307.620 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.139 local terms energy: -154.054126 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.958 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -417.891704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525315 (E_RNA) where: Base-Base interactions energy: -272.972 where: short stacking energy: -124.950 Base-Backbone interact. energy: 0.526 local terms energy: -146.079254 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -403.432939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.432939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708002 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.289 local terms energy: -131.927215 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -400.483651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.483651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028271 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.356 local terms energy: -132.873479 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -36.260 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -351.053333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.053333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.712200 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -104.814 Base-Backbone interact. energy: -1.083 local terms energy: -115.966222 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -355.317772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.782107 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -97.092 Base-Backbone interact. energy: -1.140 local terms energy: -116.676098 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -19.763 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -341.938778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.938778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.840284 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.466 local terms energy: -123.092546 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -22.450 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -486.256399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367445 (E_RNA) where: Base-Base interactions energy: -323.823 where: short stacking energy: -143.165 Base-Backbone interact. energy: -1.066 local terms energy: -161.478441 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.512 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: 86 Temperature: 0.950000 Total energy: -472.272610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456591 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.716 local terms energy: -156.544548 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -43.627 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -467.960095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.960095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.415764 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.102 local terms energy: -145.773874 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -40.067 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -433.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.259504 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.232 local terms energy: -146.577318 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -406.888602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.888602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231442 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -115.975 Base-Backbone interact. energy: -1.369 local terms energy: -144.542862 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -33.583 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -397.186139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.186139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.066532 (E_RNA) where: Base-Base interactions energy: -263.402 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.771 local terms energy: -133.892730 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -405.371132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.371132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.893146 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -119.461 Base-Backbone interact. energy: -1.869 local terms energy: -134.593263 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -372.129362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158406 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -108.292 Base-Backbone interact. energy: 0.196 local terms energy: -121.909855 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -364.200809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.200809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.881471 (E_RNA) where: Base-Base interactions energy: -244.156 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.423 local terms energy: -120.303176 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -34.271 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -326.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.548958 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -82.121 Base-Backbone interact. energy: 0.344 local terms energy: -118.530979 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -505.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388795 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -158.022 Base-Backbone interact. energy: 0.425 local terms energy: -170.783701 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -473.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.548545 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -138.048 Base-Backbone interact. energy: 0.403 local terms energy: -162.752270 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -462.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145356 (E_RNA) where: Base-Base interactions energy: -296.467 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.390 local terms energy: -165.288063 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -42.366 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -433.550236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.550236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.201174 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.545 local terms energy: -149.553844 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -31.603 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -425.674274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.674274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796478 (E_RNA) where: Base-Base interactions energy: -278.585 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.014 local terms energy: -147.198178 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -378.883292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.129110 (E_RNA) where: Base-Base interactions energy: -247.778 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.313 local terms energy: -133.663438 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -383.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790036 (E_RNA) where: Base-Base interactions energy: -251.681 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.924 local terms energy: -131.185221 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -368.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.333644 (E_RNA) where: Base-Base interactions energy: -252.765 where: short stacking energy: -113.403 Base-Backbone interact. energy: 0.761 local terms energy: -117.329862 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -28.711 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: 87 Temperature: 1.300000 Total energy: -371.720230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033335 (E_RNA) where: Base-Base interactions energy: -246.811 where: short stacking energy: -106.474 Base-Backbone interact. energy: 0.087 local terms energy: -125.309605 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -338.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.772965 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.231 local terms energy: -124.877299 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -493.528297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604699 (E_RNA) where: Base-Base interactions energy: -331.593 where: short stacking energy: -156.326 Base-Backbone interact. energy: -1.094 local terms energy: -160.918130 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.238 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -481.728348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877808 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.673 local terms energy: -168.239489 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.465 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: 88 Temperature: 1.000000 Total energy: -452.240285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.240285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.358168 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.532 local terms energy: -150.450840 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.679 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -447.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.820009 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.254 local terms energy: -147.372748 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -400.415075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.731813 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.250 local terms energy: -134.418999 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.794 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -419.213389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.213389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098282 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.469 local terms energy: -139.975742 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -386.841260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.127551 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.586 local terms energy: -139.569156 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -32.573 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -381.547590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746616 (E_RNA) where: Base-Base interactions energy: -254.680 where: short stacking energy: -114.577 Base-Backbone interact. energy: -2.126 local terms energy: -124.940131 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -27.087 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -355.980368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.980368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.321754 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -105.747 Base-Backbone interact. energy: -1.751 local terms energy: -118.415376 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -335.836792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.737599 (E_RNA) where: Base-Base interactions energy: -229.372 where: short stacking energy: -95.043 Base-Backbone interact. energy: -1.397 local terms energy: -105.969099 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -496.161621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.272089 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.594 local terms energy: -177.040282 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -46.603 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -475.751298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.931710 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -146.494 Base-Backbone interact. energy: -1.172 local terms energy: -163.875209 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.197 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -446.901550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.901550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418115 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.061 local terms energy: -159.451491 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -444.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.791081 (E_RNA) where: Base-Base interactions energy: -296.380 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.350 local terms energy: -148.060854 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -412.967587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.967587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.382072 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.458 local terms energy: -149.031267 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.093 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -427.877630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.904505 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -123.914 Base-Backbone interact. energy: 0.718 local terms energy: -142.555033 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -388.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766993 (E_RNA) where: Base-Base interactions energy: -262.568 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.503 local terms energy: -126.695869 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -395.353756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.684074 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.403 local terms energy: -121.982544 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -363.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.553465 (E_RNA) where: Base-Base interactions energy: -232.126 where: short stacking energy: -92.669 Base-Backbone interact. energy: 2.463 local terms energy: -133.889784 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.591 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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -353.869695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.869695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272178 (E_RNA) where: Base-Base interactions energy: -242.213 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.563 local terms energy: -111.496233 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -26.344 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -485.212320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.212320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.369824 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.292 local terms energy: -162.414512 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -45.481 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -479.166858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221969 (E_RNA) where: Base-Base interactions energy: -318.023 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.113 local terms energy: -161.086111 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -43.696 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: 90 Temperature: 1.000000 Total energy: -436.274825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.633160 (E_RNA) where: Base-Base interactions energy: -289.860 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.271 local terms energy: -146.502137 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.984 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -419.287155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653066 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.816 local terms energy: -143.413223 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -432.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525020 (E_RNA) where: Base-Base interactions energy: -285.562 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.312 local terms energy: -147.651228 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -421.003377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.003377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.219840 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -123.452 Base-Backbone interact. energy: 0.036 local terms energy: -146.776664 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.844 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -385.550439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901421 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.920 local terms energy: -122.464521 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -372.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.408708 (E_RNA) where: Base-Base interactions energy: -257.568 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.174 local terms energy: -114.666282 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -28.867 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -373.374695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.868966 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.376 local terms energy: -126.796515 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -33.018 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -320.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.865337 (E_RNA) where: Base-Base interactions energy: -216.341 where: short stacking energy: -93.600 Base-Backbone interact. energy: -0.406 local terms energy: -105.118656 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -499.197906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585395 (E_RNA) where: Base-Base interactions energy: -328.733 where: short stacking energy: -155.343 Base-Backbone interact. energy: 0.116 local terms energy: -170.967908 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.408 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -483.598212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.598212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313908 (E_RNA) where: Base-Base interactions energy: -324.820 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.182 local terms energy: -159.312275 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -461.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.951056 (E_RNA) where: Base-Base interactions energy: -306.257 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.628 local terms energy: -155.065960 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -429.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.729259 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.264 local terms energy: -154.366032 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -36.292 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -425.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.353089 (E_RNA) where: Base-Base interactions energy: -286.719 where: short stacking energy: -133.074 Base-Backbone interact. energy: 0.899 local terms energy: -140.533115 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -389.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497672 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.087 local terms energy: -124.520768 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -384.040154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.040154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.243362 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.313 local terms energy: -133.666216 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -33.466 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -367.095840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.393349 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.172 local terms energy: -118.750016 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -20.341 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: 91 Temperature: 1.300000 Total energy: -360.573169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.573169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829822 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -97.204 Base-Backbone interact. energy: 0.092 local terms energy: -122.558026 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -329.557391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595931 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.650 local terms energy: -114.346024 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -495.770332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.770332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005622 (E_RNA) where: Base-Base interactions energy: -326.005 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.054 local terms energy: -169.945958 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -472.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.388815 (E_RNA) where: Base-Base interactions energy: -320.379 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.800 local terms energy: -151.209998 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -441.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.970604 (E_RNA) where: Base-Base interactions energy: -290.891 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.263 local terms energy: -150.816828 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -35.979 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -451.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.455950 (E_RNA) where: Base-Base interactions energy: -307.046 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.753 local terms energy: -143.656495 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.091 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: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -401.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.609107 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.424 local terms energy: -145.413980 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -415.903740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.903740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149331 (E_RNA) where: Base-Base interactions energy: -272.535 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.828 local terms energy: -142.786925 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -40.498 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -382.314147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.314147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633426 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.940 local terms energy: -125.212587 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -361.676224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.676224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368720 (E_RNA) where: Base-Base interactions energy: -239.863 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.908 local terms energy: -121.597445 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -358.160893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.160893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593969 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -108.079 Base-Backbone interact. energy: -1.439 local terms energy: -109.047780 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.514 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -341.604245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.264034 (E_RNA) where: Base-Base interactions energy: -216.709 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.728 local terms energy: -124.827036 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -498.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526766 (E_RNA) where: Base-Base interactions energy: -332.169 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.158 local terms energy: -166.199734 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -478.502384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.577218 (E_RNA) where: Base-Base interactions energy: -329.245 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.219 local terms energy: -149.113122 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -43.509 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -440.063359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.063359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440330 (E_RNA) where: Base-Base interactions energy: -289.624 where: short stacking energy: -117.816 Base-Backbone interact. energy: -0.440 local terms energy: -150.375935 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -439.639019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.639019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188962 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.242 local terms energy: -143.646621 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -398.044266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.044266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.999983 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.290 local terms energy: -132.208810 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -417.684523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.082452 (E_RNA) where: Base-Base interactions energy: -278.244 where: short stacking energy: -121.171 Base-Backbone interact. energy: 0.827 local terms energy: -140.665642 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -404.134991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.134991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495020 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -115.733 Base-Backbone interact. energy: -1.259 local terms energy: -141.956023 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -372.869942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.869942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.194528 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -109.399 Base-Backbone interact. energy: -1.391 local terms energy: -114.189301 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -364.665407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.665407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468690 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -95.377 Base-Backbone interact. energy: 1.017 local terms energy: -135.500307 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -336.031393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.031393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.466874 (E_RNA) where: Base-Base interactions energy: -231.024 where: short stacking energy: -102.011 Base-Backbone interact. energy: 1.528 local terms energy: -106.970665 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -494.392159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.682866 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.769 local terms energy: -158.373004 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.800 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -470.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.414806 (E_RNA) where: Base-Base interactions energy: -312.648 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.469 local terms energy: -157.297596 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.016 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -449.576985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.672928 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.002 local terms energy: -150.409095 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -43.951 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -428.420357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.420357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624200 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.540 local terms energy: -146.214593 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -392.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438861 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.759 local terms energy: -136.547732 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -402.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.967475 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.420 local terms energy: -132.658802 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -33.324 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -388.895320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.895320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.076321 (E_RNA) where: Base-Base interactions energy: -257.889 where: short stacking energy: -106.470 Base-Backbone interact. energy: 0.206 local terms energy: -131.393211 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -391.060007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.289139 (E_RNA) where: Base-Base interactions energy: -258.343 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.941 local terms energy: -132.005368 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -351.963607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.269639 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.213 local terms energy: -108.155295 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -26.860 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: 94 Temperature: 1.350000 Total energy: -327.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418358 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -83.923 Base-Backbone interact. energy: -1.032 local terms energy: -104.914041 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -484.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438721 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.340 local terms energy: -164.645386 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -483.264535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.264535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776947 (E_RNA) where: Base-Base interactions energy: -326.339 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.837 local terms energy: -156.601617 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -447.417230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.417230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.576039 (E_RNA) where: Base-Base interactions energy: -300.794 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.181 local terms energy: -146.600876 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.279 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -433.475431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.416227 (E_RNA) where: Base-Base interactions energy: -284.103 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.213 local terms energy: -150.100166 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -390.268673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496470 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.319 local terms energy: -131.931047 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -31.941 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: 95 Temperature: 1.150000 Total energy: -383.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.955457 (E_RNA) where: Base-Base interactions energy: -253.679 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.415 local terms energy: -129.860882 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -31.360 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -394.927257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473906 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.704 local terms energy: -134.496829 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.810 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -361.023057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575276 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -94.449 Base-Backbone interact. energy: -2.418 local terms energy: -127.447262 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -25.901 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -354.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.492378 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.428 local terms energy: -122.742991 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.893 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -340.486960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.120753 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.359 local terms energy: -112.250059 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.799 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -474.925441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.925441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268013 (E_RNA) where: Base-Base interactions energy: -321.503 where: short stacking energy: -142.134 Base-Backbone interact. energy: -1.389 local terms energy: -152.376118 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -482.455830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.455830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.894131 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.675 local terms energy: -164.339527 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.925 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -444.909820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.909820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.030037 (E_RNA) where: Base-Base interactions energy: -290.980 where: short stacking energy: -139.443 Base-Backbone interact. energy: 0.964 local terms energy: -155.013574 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.236 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: 96 Temperature: 1.050000 Total energy: -443.631931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758914 (E_RNA) where: Base-Base interactions energy: -297.045 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.059 local terms energy: -146.654541 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -392.184777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.292187 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.120 local terms energy: -139.387587 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -31.938 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -392.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.322909 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.274 local terms energy: -129.846277 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -32.771 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: 96 Temperature: 1.200000 Total energy: -412.062181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.062181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.276415 (E_RNA) where: Base-Base interactions energy: -270.717 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.365 local terms energy: -141.194797 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -40.276 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -384.884257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113949 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -110.831 Base-Backbone interact. energy: 1.402 local terms energy: -133.618899 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -31.219 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -345.004577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.004577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.718547 (E_RNA) where: Base-Base interactions energy: -232.335 where: short stacking energy: -98.077 Base-Backbone interact. energy: -1.397 local terms energy: -111.986349 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -347.510603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625378 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.545 local terms energy: -121.923525 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -483.579208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690044 (E_RNA) where: Base-Base interactions energy: -334.147 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.188 local terms energy: -149.354491 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -43.613 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -471.955279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.955279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491376 (E_RNA) where: Base-Base interactions energy: -331.240 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.581 local terms energy: -140.670660 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.127 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -439.365287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.365287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.931202 (E_RNA) where: Base-Base interactions energy: -293.337 where: short stacking energy: -130.319 Base-Backbone interact. energy: 0.659 local terms energy: -147.252392 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -432.212053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.212053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.481752 (E_RNA) where: Base-Base interactions energy: -289.037 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.103 local terms energy: -143.341278 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -390.565391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.565391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.795283 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.176 local terms energy: -139.585032 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -416.486711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.486711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.699313 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.117 local terms energy: -150.526509 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -39.154 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -396.944173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.944173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.363446 (E_RNA) where: Base-Base interactions energy: -268.526 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.420 local terms energy: -127.417646 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.003 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -372.664296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994630 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.355 local terms energy: -125.524650 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -356.319963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.319963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.490087 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.367 local terms energy: -109.899897 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -340.038765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.617202 (E_RNA) where: Base-Base interactions energy: -210.624 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.226 local terms energy: -129.767028 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -25.115 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -474.593693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088378 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.358 local terms energy: -151.599809 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.679 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -478.398024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.398024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596840 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.470 local terms energy: -157.834287 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -46.580 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -445.903606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.903606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.020929 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.253 local terms energy: -148.867499 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -36.784 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -435.842380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.842380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.596211 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -133.386 Base-Backbone interact. energy: -1.922 local terms energy: -144.132813 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -389.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819070 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.027 local terms energy: -140.322869 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -33.814 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -393.594107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.594107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.694759 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.166 local terms energy: -130.307662 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.147 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -377.510653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.510653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812277 (E_RNA) where: Base-Base interactions energy: -245.781 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.635 local terms energy: -131.397036 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -364.586903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.368277 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.261 local terms energy: -131.109757 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -349.727502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193750 (E_RNA) where: Base-Base interactions energy: -224.607 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.950 local terms energy: -124.636685 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -29.918 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -337.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207604 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.913 local terms energy: -117.227905 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -472.842025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.873608 (E_RNA) where: Base-Base interactions energy: -316.979 where: short stacking energy: -143.425 Base-Backbone interact. energy: 1.585 local terms energy: -157.478991 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -39.360 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -476.851596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.851596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079388 (E_RNA) where: Base-Base interactions energy: -320.413 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.238 local terms energy: -156.428320 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -441.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.961856 (E_RNA) where: Base-Base interactions energy: -295.215 where: short stacking energy: -140.528 Base-Backbone interact. energy: 0.169 local terms energy: -146.915190 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -441.934439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.934439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.201376 (E_RNA) where: Base-Base interactions energy: -285.704 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.771 local terms energy: -155.726530 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.960 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -414.930035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780759 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.111 local terms energy: -153.129940 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -415.367582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.367582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704155 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.493 local terms energy: -132.357353 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -424.190909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.190909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.632105 (E_RNA) where: Base-Base interactions energy: -289.175 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.334 local terms energy: -135.123228 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -367.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.406619 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -105.151 Base-Backbone interact. energy: -1.554 local terms energy: -117.840479 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -355.706824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.706824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.322268 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.099 local terms energy: -126.325340 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -369.127530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.127530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440642 (E_RNA) where: Base-Base interactions energy: -251.669 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.019 local terms energy: -117.752595 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.426 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -488.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098382 (E_RNA) where: Base-Base interactions energy: -314.327 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.793 local terms energy: -173.978477 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -45.256 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -458.151661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.151661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286608 (E_RNA) where: Base-Base interactions energy: -305.917 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.113 local terms energy: -152.257422 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.893 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -442.604197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.604197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.886852 (E_RNA) where: Base-Base interactions energy: -297.394 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.471 local terms energy: -145.021832 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -444.688839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.688839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195034 (E_RNA) where: Base-Base interactions energy: -293.671 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.137 local terms energy: -151.386711 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -34.189 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: 100 Temperature: 1.100000 Total energy: -407.555996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.555996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.893120 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.183 local terms energy: -139.794102 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -37.491 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: 100 Temperature: 1.150000 Total energy: -408.141518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.141518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750165 (E_RNA) where: Base-Base interactions energy: -276.934 where: short stacking energy: -110.953 Base-Backbone interact. energy: -1.100 local terms energy: -130.715998 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -383.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497956 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.487 local terms energy: -124.355117 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -397.903488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202459 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -118.343 Base-Backbone interact. energy: -1.471 local terms energy: -133.740916 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.804 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -358.247775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.247775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703588 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -103.253 Base-Backbone interact. energy: 0.475 local terms energy: -128.461059 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -32.819 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: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -377.392838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.392838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.423362 (E_RNA) where: Base-Base interactions energy: -247.796 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.393 local terms energy: -131.233838 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -485.352693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.352693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.457580 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.123 local terms energy: -167.745753 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.464 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -452.086844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.086844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.370727 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.354 local terms energy: -155.272134 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -40.709 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -431.826469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.133148 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -121.564 Base-Backbone interact. energy: 0.535 local terms energy: -146.201046 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -38.822 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -422.434976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.434976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.730046 (E_RNA) where: Base-Base interactions energy: -291.096 where: short stacking energy: -122.144 Base-Backbone interact. energy: -1.742 local terms energy: -129.892306 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.251 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -410.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.748094 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.436 local terms energy: -141.024383 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -30.814 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: 101 Temperature: 1.150000 Total energy: -390.339754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.339754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062018 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.197 local terms energy: -131.265288 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -377.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044487 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -103.270 Base-Backbone interact. energy: -1.556 local terms energy: -129.927170 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.685 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -369.404995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.383320 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -117.347 Base-Backbone interact. energy: 2.222 local terms energy: -117.032849 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -361.855743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969576 (E_RNA) where: Base-Base interactions energy: -235.556 where: short stacking energy: -101.945 Base-Backbone interact. energy: 1.876 local terms energy: -129.289285 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -339.606848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506877 (E_RNA) where: Base-Base interactions energy: -222.751 where: short stacking energy: -92.695 Base-Backbone interact. energy: 1.511 local terms energy: -119.267363 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -487.726016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928469 (E_RNA) where: Base-Base interactions energy: -332.678 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.125 local terms energy: -155.125668 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -45.444 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -455.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496257 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.137 local terms energy: -148.772795 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.604 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -467.180429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.180429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369075 (E_RNA) where: Base-Base interactions energy: -314.545 where: short stacking energy: -131.824 Base-Backbone interact. energy: 2.173 local terms energy: -155.997811 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -445.850434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.850434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.337993 (E_RNA) where: Base-Base interactions energy: -293.790 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.053 local terms energy: -152.494992 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -411.775040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.775040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.095594 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.798 local terms energy: -132.529010 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -30.671 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: 102 Temperature: 1.150000 Total energy: -386.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590607 (E_RNA) where: Base-Base interactions energy: -250.308 where: short stacking energy: -115.232 Base-Backbone interact. energy: -1.119 local terms energy: -135.163202 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -31.867 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -399.521224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.521224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777564 (E_RNA) where: Base-Base interactions energy: -281.353 where: short stacking energy: -115.187 Base-Backbone interact. energy: -1.030 local terms energy: -117.394690 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -31.240 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: 102 Temperature: 1.250000 Total energy: -366.864272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.864272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960504 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.641 local terms energy: -117.907572 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -32.689 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -338.776175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.776175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.290896 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -103.107 Base-Backbone interact. energy: 1.795 local terms energy: -110.218692 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -26.672 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -340.443634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.443634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.049868 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.931 local terms energy: -114.489840 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -478.890313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218115 (E_RNA) where: Base-Base interactions energy: -326.602 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.559 local terms energy: -152.056522 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -38.472 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -484.187379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.440803 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.095 local terms energy: -160.465368 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.867 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: 103 Temperature: 1.000000 Total energy: -448.068440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.068440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200088 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.242 local terms energy: -143.818800 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -42.961 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -434.022809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.022809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.465835 (E_RNA) where: Base-Base interactions energy: -296.515 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.126 local terms energy: -137.824253 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -452.229332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.229332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.435790 (E_RNA) where: Base-Base interactions energy: -307.358 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.226 local terms energy: -144.851428 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.510 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -399.730659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.730659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914527 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.631 local terms energy: -131.242762 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -33.671 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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -356.565891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.565891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.026580 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.230 local terms energy: -124.863409 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -367.079122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974074 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.946 local terms energy: -123.580311 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -372.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109466 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.340 local terms energy: -120.836764 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -27.885 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: 103 Temperature: 1.350000 Total energy: -346.738385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116931 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.230 local terms energy: -116.033034 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -25.092 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -498.204240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.204240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678489 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -150.177 Base-Backbone interact. energy: 2.798 local terms energy: -169.394281 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -461.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884498 (E_RNA) where: Base-Base interactions energy: -303.233 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.173 local terms energy: -159.479328 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -433.779380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053286 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -125.390 Base-Backbone interact. energy: -1.157 local terms energy: -151.823536 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -37.841 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -438.758965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.758965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.008449 (E_RNA) where: Base-Base interactions energy: -299.050 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.159 local terms energy: -139.799705 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.277 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -428.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.481360 (E_RNA) where: Base-Base interactions energy: -285.270 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.191 local terms energy: -144.019975 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -410.119995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.806473 (E_RNA) where: Base-Base interactions energy: -261.418 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.245 local terms energy: -149.143142 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -358.615660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.615660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181872 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.206 local terms energy: -122.377204 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -27.710 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -369.135327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.600284 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -92.340 Base-Backbone interact. energy: 0.938 local terms energy: -129.365559 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -349.826279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.826279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.334565 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -95.226 Base-Backbone interact. energy: -1.110 local terms energy: -127.709331 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -26.741 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -345.200325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.200325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.701945 (E_RNA) where: Base-Base interactions energy: -243.102 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.202 local terms energy: -102.397834 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.657 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -484.699512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821103 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -151.900 Base-Backbone interact. energy: 0.566 local terms energy: -167.902046 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -46.510 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -467.483150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.483150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676383 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.079 local terms energy: -155.868128 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -43.467 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: 105 Temperature: 1.000000 Total energy: -443.492293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.492293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.864856 (E_RNA) where: Base-Base interactions energy: -297.444 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.680 local terms energy: -146.740817 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -419.163542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410733 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.798 local terms energy: -131.596032 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.175 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: 105 Temperature: 1.100000 Total energy: -434.255985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.255985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493940 (E_RNA) where: Base-Base interactions energy: -297.376 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.146 local terms energy: -136.972483 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -420.674152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.674152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.545065 (E_RNA) where: Base-Base interactions energy: -290.338 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.261 local terms energy: -130.945570 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.116 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -379.423132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.423132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.692508 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.858 local terms energy: -125.899797 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -354.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.050025 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.403 local terms energy: -112.098166 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -19.116 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: 105 Temperature: 1.300000 Total energy: -360.527374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.527374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.632852 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.584 local terms energy: -116.554454 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -26.971 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -331.715564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.715564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.004834 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -92.623 Base-Backbone interact. energy: 1.242 local terms energy: -112.903348 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -497.317507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.317507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649706 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.348 local terms energy: -173.853234 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.727 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -474.401821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.593241 (E_RNA) where: Base-Base interactions energy: -319.780 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.906 local terms energy: -153.907289 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -434.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012999 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.141 local terms energy: -158.364741 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -40.529 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: 106 Temperature: 1.050000 Total energy: -444.545329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.545329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271582 (E_RNA) where: Base-Base interactions energy: -292.182 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.769 local terms energy: -152.320554 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -41.345 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -438.700652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.700652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.191593 (E_RNA) where: Base-Base interactions energy: -283.394 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.285 local terms energy: -155.513276 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -43.710 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -416.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.814013 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -124.617 Base-Backbone interact. energy: -0.299 local terms energy: -132.398514 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -372.834220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.834220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.453537 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.944 local terms energy: -136.303228 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -31.814 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -350.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.025491 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.222 local terms energy: -114.130768 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -29.197 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -332.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597790 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -87.451 Base-Backbone interact. energy: -1.172 local terms energy: -109.892039 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -349.290039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.703075 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -96.001 Base-Backbone interact. energy: -1.114 local terms energy: -120.952903 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -23.383 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: 107 Temperature: 0.900000 Total energy: -495.377670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822668 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -141.577 Base-Backbone interact. energy: -1.303 local terms energy: -175.410634 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -479.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.583714 (E_RNA) where: Base-Base interactions energy: -310.073 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.687 local terms energy: -168.823430 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -41.195 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -429.069047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.069047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.565096 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.241 local terms energy: -146.285330 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -37.858 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -440.165833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.165833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491531 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.057 local terms energy: -144.343165 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -41.769 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -426.124474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.124474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.634505 (E_RNA) where: Base-Base interactions energy: -285.049 where: short stacking energy: -129.689 Base-Backbone interact. energy: 0.068 local terms energy: -141.652717 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -33.252 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -399.150816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.103895 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -115.378 Base-Backbone interact. energy: 0.927 local terms energy: -134.801030 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -375.391449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.391449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.187514 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -111.468 Base-Backbone interact. energy: 0.177 local terms energy: -136.411334 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -362.495916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.495916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.676767 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -114.350 Base-Backbone interact. energy: -1.011 local terms energy: -121.379298 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -367.628585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.628585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.179291 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.520 local terms energy: -114.949541 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -31.605 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: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -333.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129897 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -106.249 Base-Backbone interact. energy: 0.726 local terms energy: -108.318077 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -495.433733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.433733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665850 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -142.214 Base-Backbone interact. energy: 0.270 local terms energy: -161.985715 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -462.970188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.970188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.299365 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.124 local terms energy: -151.084625 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -40.817 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -451.133903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599068 (E_RNA) where: Base-Base interactions energy: -284.692 where: short stacking energy: -130.318 Base-Backbone interact. energy: 0.105 local terms energy: -167.012844 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -416.386534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.752812 (E_RNA) where: Base-Base interactions energy: -263.840 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.476 local terms energy: -152.436851 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -421.001476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.001476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.099429 (E_RNA) where: Base-Base interactions energy: -283.254 where: short stacking energy: -131.549 Base-Backbone interact. energy: -1.795 local terms energy: -136.050007 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -35.788 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -423.147989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.210467 (E_RNA) where: Base-Base interactions energy: -280.586 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.098 local terms energy: -142.526572 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -382.643631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124872 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.341 local terms energy: -130.933516 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -360.105473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245828 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -107.124 Base-Backbone interact. energy: 1.678 local terms energy: -110.095408 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -27.265 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -343.862503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.862503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314625 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -94.906 Base-Backbone interact. energy: -1.578 local terms energy: -108.501452 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.272 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: 108 Temperature: 1.350000 Total energy: -348.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217840 (E_RNA) where: Base-Base interactions energy: -227.705 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.177 local terms energy: -121.335707 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -486.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492555 (E_RNA) where: Base-Base interactions energy: -325.621 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.742 local terms energy: -160.130149 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -486.020006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142687 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.032 local terms energy: -168.193442 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -472.106800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.106800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.230491 (E_RNA) where: Base-Base interactions energy: -326.461 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.154 local terms energy: -145.616098 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -43.543 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -422.262462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.262462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.413242 (E_RNA) where: Base-Base interactions energy: -275.831 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.642 local terms energy: -145.939753 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.090 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: 109 Temperature: 1.100000 Total energy: -414.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.394858 (E_RNA) where: Base-Base interactions energy: -268.509 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.181 local terms energy: -146.704470 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -35.427 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -386.425459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.425459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939204 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.330 local terms energy: -127.309997 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -33.887 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -392.872531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.758252 (E_RNA) where: Base-Base interactions energy: -262.301 where: short stacking energy: -108.243 Base-Backbone interact. energy: -1.201 local terms energy: -130.256177 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -371.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462140 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.278 local terms energy: -112.997606 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -30.879 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -347.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375339 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -102.110 Base-Backbone interact. energy: -1.013 local terms energy: -112.719058 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -362.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171964 (E_RNA) where: Base-Base interactions energy: -245.891 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.544 local terms energy: -116.737608 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -475.911326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164261 (E_RNA) where: Base-Base interactions energy: -310.692 where: short stacking energy: -140.354 Base-Backbone interact. energy: 0.386 local terms energy: -165.857371 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -42.042 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -476.752547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.039640 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.063 local terms energy: -153.095387 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.682 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -466.146932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.146932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096923 (E_RNA) where: Base-Base interactions energy: -302.915 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.681 local terms energy: -163.500332 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -427.120016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.120016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.346279 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -125.645 Base-Backbone interact. energy: -1.712 local terms energy: -137.504504 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -431.271154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.271154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.553145 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -118.786 Base-Backbone interact. energy: -0.099 local terms energy: -153.027684 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -39.360 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -402.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.075822 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -122.722 Base-Backbone interact. energy: -0.233 local terms energy: -130.682481 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -31.641 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -402.118208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.118208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.619464 (E_RNA) where: Base-Base interactions energy: -267.783 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.246 local terms energy: -134.589838 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -40.064 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -358.194026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.194026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.984250 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.435 local terms energy: -122.716981 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -354.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435912 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.528 local terms energy: -127.055388 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -333.405589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812402 (E_RNA) where: Base-Base interactions energy: -220.532 where: short stacking energy: -83.890 Base-Backbone interact. energy: -1.015 local terms energy: -112.265453 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -482.051581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417862 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.564 local terms energy: -168.682853 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -484.611570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.611570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677727 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.093 local terms energy: -158.153647 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -46.542 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: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -480.095794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.095794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.208195 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.477 local terms energy: -160.189385 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -44.399 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -440.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.718236 (E_RNA) where: Base-Base interactions energy: -296.781 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.551 local terms energy: -143.385820 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -43.805 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: 111 Temperature: 1.100000 Total energy: -445.810550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.810550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.314719 (E_RNA) where: Base-Base interactions energy: -295.499 where: short stacking energy: -138.044 Base-Backbone interact. energy: 0.476 local terms energy: -151.291776 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -38.899 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -405.669499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.917180 (E_RNA) where: Base-Base interactions energy: -272.823 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.849 local terms energy: -132.245328 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -39.587 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -393.045912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371423 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.115 local terms energy: -137.568589 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -372.000770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.000770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621064 (E_RNA) where: Base-Base interactions energy: -249.797 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.368 local terms energy: -122.455889 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -363.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148928 (E_RNA) where: Base-Base interactions energy: -232.259 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.579 local terms energy: -131.311246 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -31.191 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -338.437519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.437519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051512 (E_RNA) where: Base-Base interactions energy: -221.882 where: short stacking energy: -88.302 Base-Backbone interact. energy: -1.616 local terms energy: -115.554153 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -486.955892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066171 (E_RNA) where: Base-Base interactions energy: -320.205 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.091 local terms energy: -166.770429 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.444 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -464.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.106522 (E_RNA) where: Base-Base interactions energy: -316.237 where: short stacking energy: -148.945 Base-Backbone interact. energy: -2.017 local terms energy: -146.852611 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -40.522 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -468.840037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.100728 (E_RNA) where: Base-Base interactions energy: -307.115 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.040 local terms energy: -161.945607 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -44.690 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -434.638435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.638435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.337140 (E_RNA) where: Base-Base interactions energy: -290.676 where: short stacking energy: -133.311 Base-Backbone interact. energy: -1.313 local terms energy: -143.348186 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -443.586557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.586557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.188628 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -130.615 Base-Backbone interact. energy: -2.415 local terms energy: -142.421335 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -395.561316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.947123 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -103.364 Base-Backbone interact. energy: 0.390 local terms energy: -140.320759 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -30.640 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -380.918997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.023640 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.443 local terms energy: -126.888821 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -31.704 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -390.870234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737435 (E_RNA) where: Base-Base interactions energy: -270.090 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.573 local terms energy: -121.073809 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -348.700747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.700747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017339 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.875 local terms energy: -111.541758 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -322.036795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.036795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771429 (E_RNA) where: Base-Base interactions energy: -199.173 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.657 local terms energy: -122.941236 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -487.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.148389 (E_RNA) where: Base-Base interactions energy: -329.164 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.417 local terms energy: -158.567143 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -490.826793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.826793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106528 (E_RNA) where: Base-Base interactions energy: -327.330 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.017 local terms energy: -163.759909 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -49.588 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -456.255283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.623685 (E_RNA) where: Base-Base interactions energy: -297.204 where: short stacking energy: -119.604 Base-Backbone interact. energy: -1.482 local terms energy: -157.938292 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -39.170 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -430.299149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.299149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.775954 (E_RNA) where: Base-Base interactions energy: -286.410 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.922 local terms energy: -143.443386 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -438.143837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.964204 (E_RNA) where: Base-Base interactions energy: -290.474 where: short stacking energy: -126.288 Base-Backbone interact. energy: 0.035 local terms energy: -148.525046 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -413.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.575592 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -131.918 Base-Backbone interact. energy: -1.276 local terms energy: -145.930154 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -372.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.927470 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.363 local terms energy: -124.139210 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -25.376 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -377.272626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734023 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -105.152 Base-Backbone interact. energy: -1.283 local terms energy: -130.919571 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -32.533 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: 113 Temperature: 1.300000 Total energy: -368.654890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.026249 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.985 local terms energy: -116.479776 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -373.348001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761219 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -104.360 Base-Backbone interact. energy: 0.461 local terms energy: -131.373139 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -31.300 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -479.410946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809565 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.287 local terms energy: -169.207109 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.766 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -485.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356964 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.778 local terms energy: -162.426317 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -464.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952378 (E_RNA) where: Base-Base interactions energy: -299.506 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.268 local terms energy: -165.178358 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -39.134 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -434.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.732072 (E_RNA) where: Base-Base interactions energy: -286.612 where: short stacking energy: -127.275 Base-Backbone interact. energy: 1.462 local terms energy: -149.581533 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.256 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -419.750984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.750984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.040242 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -132.409 Base-Backbone interact. energy: -0.632 local terms energy: -145.294182 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -41.294 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -420.736570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.186563 (E_RNA) where: Base-Base interactions energy: -281.308 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.388 local terms energy: -139.491120 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -39.358 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -379.971510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.971510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.621965 (E_RNA) where: Base-Base interactions energy: -254.553 where: short stacking energy: -99.387 Base-Backbone interact. energy: -1.889 local terms energy: -124.179987 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -32.688 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -359.684831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.684831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.064601 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -89.465 Base-Backbone interact. energy: -2.411 local terms energy: -130.180335 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -21.031 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -353.528319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379668 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -98.516 Base-Backbone interact. energy: 0.546 local terms energy: -120.479905 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -354.039540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.039540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005169 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -93.247 Base-Backbone interact. energy: 0.816 local terms energy: -131.468435 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -476.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853914 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.103 local terms energy: -158.738105 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -43.439 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -475.637546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.637546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.161285 (E_RNA) where: Base-Base interactions energy: -320.947 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.084 local terms energy: -155.130253 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -42.959 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -467.074836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.074836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.532593 (E_RNA) where: Base-Base interactions energy: -308.949 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.259 local terms energy: -158.325011 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -40.101 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -433.732885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.245081 (E_RNA) where: Base-Base interactions energy: -274.898 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.396 local terms energy: -158.951582 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -420.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.319024 (E_RNA) where: Base-Base interactions energy: -273.211 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.673 local terms energy: -147.435343 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.359 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -405.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.958209 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.343 local terms energy: -136.627617 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -386.143427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.143427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445489 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.197 local terms energy: -125.936629 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -371.771413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894147 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -103.927 Base-Backbone interact. energy: -1.026 local terms energy: -133.095914 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -341.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580004 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.379 local terms energy: -105.173819 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -331.741693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.741693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.304376 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.253 local terms energy: -103.324337 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -469.438579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.672037 (E_RNA) where: Base-Base interactions energy: -306.794 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.270 local terms energy: -162.608002 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -39.632 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -473.397929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639714 (E_RNA) where: Base-Base interactions energy: -322.825 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.933 local terms energy: -149.881901 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -40.162 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -472.326758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.735672 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.705 local terms energy: -149.860143 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -421.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.174709 (E_RNA) where: Base-Base interactions energy: -283.470 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.201 local terms energy: -138.503000 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -32.808 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -414.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.590822 (E_RNA) where: Base-Base interactions energy: -271.768 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.675 local terms energy: -142.148595 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -33.754 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -415.553430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.553430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.918741 (E_RNA) where: Base-Base interactions energy: -288.477 where: short stacking energy: -133.144 Base-Backbone interact. energy: 0.363 local terms energy: -127.805087 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -389.051108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162659 (E_RNA) where: Base-Base interactions energy: -261.232 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.055 local terms energy: -127.875318 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -31.926 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -380.710837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061255 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.802 local terms energy: -132.614882 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -33.599 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -355.297827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.297827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.637418 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.548 local terms energy: -118.756894 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -26.298 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -334.939819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.939819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.371969 (E_RNA) where: Base-Base interactions energy: -223.050 where: short stacking energy: -96.310 Base-Backbone interact. energy: 1.061 local terms energy: -113.382417 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -466.553288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.553288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.756089 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.018 local terms energy: -156.929380 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -35.738 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: 117 Temperature: 0.950000 Total energy: -465.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547040 (E_RNA) where: Base-Base interactions energy: -320.026 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.689 local terms energy: -144.831789 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.730 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -484.145723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.414601 (E_RNA) where: Base-Base interactions energy: -310.557 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.572 local terms energy: -173.284836 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -46.220 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -423.764070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.448545 (E_RNA) where: Base-Base interactions energy: -289.822 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.244 local terms energy: -134.382429 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -412.922205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.922205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098005 (E_RNA) where: Base-Base interactions energy: -275.368 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.334 local terms energy: -137.396471 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.440 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -379.900889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154584 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.265 local terms energy: -124.982992 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -23.858 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -420.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.198357 (E_RNA) where: Base-Base interactions energy: -276.996 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.318 local terms energy: -144.520801 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -374.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.155681 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -118.079 Base-Backbone interact. energy: 0.331 local terms energy: -125.405695 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -32.873 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -351.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.212324 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -92.717 Base-Backbone interact. energy: 1.466 local terms energy: -135.591354 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -339.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.597621 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.281 local terms energy: -129.405296 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -475.642493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237096 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.210 local terms energy: -165.819899 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -452.533861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.533861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.564521 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -127.984 Base-Backbone interact. energy: -1.045 local terms energy: -150.843798 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.007 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -489.101021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.101021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663788 (E_RNA) where: Base-Base interactions energy: -323.193 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.092 local terms energy: -166.378405 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -414.923172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.923172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.962877 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -127.652 Base-Backbone interact. energy: -2.062 local terms energy: -147.760762 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -412.134970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.134970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.732251 (E_RNA) where: Base-Base interactions energy: -277.556 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.370 local terms energy: -134.806480 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -398.281351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.524672 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -117.673 Base-Backbone interact. energy: 2.253 local terms energy: -141.362590 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -396.390836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.390836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.406822 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.712 local terms energy: -135.837872 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -365.047816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.668171 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -112.092 Base-Backbone interact. energy: 0.769 local terms energy: -118.527245 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -342.543596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.543596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.643178 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -92.472 Base-Backbone interact. energy: 0.237 local terms energy: -110.127437 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -351.983963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513478 (E_RNA) where: Base-Base interactions energy: -229.142 where: short stacking energy: -93.637 Base-Backbone interact. energy: 0.393 local terms energy: -123.764728 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -465.032875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.530983 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.918 local terms energy: -159.040849 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.975 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: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -488.972588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222816 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.408 local terms energy: -157.127702 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.174 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: 119 Temperature: 1.000000 Total energy: -447.090469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269889 (E_RNA) where: Base-Base interactions energy: -297.658 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.514 local terms energy: -149.098468 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -36.601 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: 119 Temperature: 1.050000 Total energy: -417.656997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.656997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.300003 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.734 local terms energy: -145.349079 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -401.620073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.620073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.981743 (E_RNA) where: Base-Base interactions energy: -281.443 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.196 local terms energy: -121.342596 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -405.027314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.027314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.031640 (E_RNA) where: Base-Base interactions energy: -271.774 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.663 local terms energy: -132.595184 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -32.270 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -408.952988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.952988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016786 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -127.556 Base-Backbone interact. energy: -2.006 local terms energy: -138.067251 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -35.269 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: 119 Temperature: 1.250000 Total energy: -378.600618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.600618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270180 (E_RNA) where: Base-Base interactions energy: -247.664 where: short stacking energy: -117.589 Base-Backbone interact. energy: -1.111 local terms energy: -131.495128 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -328.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581955 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.221 local terms energy: -116.720169 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -385.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773853 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.145 local terms energy: -136.590039 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -489.072521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229697 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.095 local terms energy: -169.074125 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -467.411759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.411759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116957 (E_RNA) where: Base-Base interactions energy: -311.850 where: short stacking energy: -132.310 Base-Backbone interact. energy: -1.445 local terms energy: -156.822577 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -454.617878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.617878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.320090 (E_RNA) where: Base-Base interactions energy: -308.079 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.215 local terms energy: -147.026320 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -44.877 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -419.148470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.148470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.702502 (E_RNA) where: Base-Base interactions energy: -273.912 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.054 local terms energy: -145.737353 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -417.803286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388655 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.967 local terms energy: -160.783107 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.679 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: 120 Temperature: 1.150000 Total energy: -381.318598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430869 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -112.268 Base-Backbone interact. energy: 0.736 local terms energy: -135.532884 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.447 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -372.476438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.890739 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -104.390 Base-Backbone interact. energy: 0.530 local terms energy: -130.789122 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -391.378034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.378034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.428817 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.388 local terms energy: -134.398463 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -350.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029471 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -98.012 Base-Backbone interact. energy: 0.337 local terms energy: -117.626536 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -338.920344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.920344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335080 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -106.720 Base-Backbone interact. energy: 1.236 local terms energy: -116.319305 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -26.417 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -485.201688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668609 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.099 local terms energy: -160.729331 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -481.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.169203 (E_RNA) where: Base-Base interactions energy: -314.890 where: short stacking energy: -151.528 Base-Backbone interact. energy: -1.203 local terms energy: -166.076370 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -456.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.154437 (E_RNA) where: Base-Base interactions energy: -297.578 where: short stacking energy: -135.354 Base-Backbone interact. energy: -1.466 local terms energy: -157.110257 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -41.549 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: 121 Temperature: 1.050000 Total energy: -422.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.482199 (E_RNA) where: Base-Base interactions energy: -276.589 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.808 local terms energy: -146.085209 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -36.427 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -409.873653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.873653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.920296 (E_RNA) where: Base-Base interactions energy: -274.048 where: short stacking energy: -126.904 Base-Backbone interact. energy: -0.225 local terms energy: -136.646909 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -398.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.123326 (E_RNA) where: Base-Base interactions energy: -271.254 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.256 local terms energy: -127.613448 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -380.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127378 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.456 local terms energy: -136.611987 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -30.451 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -384.811732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.811732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183780 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.283 local terms energy: -135.771325 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.540 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -354.622195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.622195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.864262 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.189 local terms energy: -124.019399 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -26.830 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -344.040264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.040264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.164790 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -103.689 Base-Backbone interact. energy: 0.284 local terms energy: -110.516510 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -25.746 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -500.466561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.466561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.025296 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.298 local terms energy: -167.408306 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -46.756 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: 122 Temperature: 0.950000 Total energy: -491.112162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.112162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.407403 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.742 local terms energy: -161.807741 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.355 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -438.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581685 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -123.901 Base-Backbone interact. energy: 1.027 local terms energy: -147.349374 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.033 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: 122 Temperature: 1.050000 Total energy: -410.060651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.060651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.616365 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -128.099 Base-Backbone interact. energy: 0.565 local terms energy: -134.305671 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -398.330197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.330197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176067 (E_RNA) where: Base-Base interactions energy: -263.178 where: short stacking energy: -129.995 Base-Backbone interact. energy: 0.152 local terms energy: -136.150572 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -409.730211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863300 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -114.782 Base-Backbone interact. energy: -1.466 local terms energy: -130.420152 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.449 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: 122 Temperature: 1.200000 Total energy: -381.203435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.390085 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.586 local terms energy: -126.417737 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -379.264261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.523553 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -107.529 Base-Backbone interact. energy: 0.093 local terms energy: -116.921270 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -35.025 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -348.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.360312 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.595 local terms energy: -105.480482 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -352.136762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.136762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.195836 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.801 local terms energy: -110.483890 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -490.747211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977212 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -148.882 Base-Backbone interact. energy: 1.238 local terms energy: -158.245419 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -44.168 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -489.917412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238445 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.232 local terms energy: -155.611564 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -43.987 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -443.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.776013 (E_RNA) where: Base-Base interactions energy: -297.390 where: short stacking energy: -135.623 Base-Backbone interact. energy: 0.841 local terms energy: -147.227589 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -403.902430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.424576 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -118.201 Base-Backbone interact. energy: -1.028 local terms energy: -144.663138 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -395.634652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.634652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.244895 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.593 local terms energy: -138.311235 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -35.641 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -398.666386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.979651 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.960 local terms energy: -136.694668 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -395.944573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.462299 (E_RNA) where: Base-Base interactions energy: -261.647 where: short stacking energy: -112.111 Base-Backbone interact. energy: -1.346 local terms energy: -133.469197 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -380.143745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.910166 (E_RNA) where: Base-Base interactions energy: -260.207 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.655 local terms energy: -120.048002 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -360.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.708581 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.979 local terms energy: -121.428043 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -30.101 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -348.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.824172 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -95.152 Base-Backbone interact. energy: -0.081 local terms energy: -116.193220 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -484.909162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.909162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094984 (E_RNA) where: Base-Base interactions energy: -326.980 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.048 local terms energy: -158.067367 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -43.104 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -477.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473602 (E_RNA) where: Base-Base interactions energy: -318.750 where: short stacking energy: -127.967 Base-Backbone interact. energy: -2.253 local terms energy: -156.470582 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.943 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -459.365764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.967786 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.039 local terms energy: -160.174265 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -42.435 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -407.516255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.516255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.937249 (E_RNA) where: Base-Base interactions energy: -266.296 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.692 local terms energy: -140.949485 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -31.343 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -389.580801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076351 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -122.956 Base-Backbone interact. energy: 0.701 local terms energy: -117.069376 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -383.168521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819577 (E_RNA) where: Base-Base interactions energy: -237.698 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.176 local terms energy: -146.297542 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -29.819 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -370.706985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.706985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.130582 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.770 local terms energy: -129.354249 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -383.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137624 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.206 local terms energy: -115.830607 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -37.144 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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -351.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.958152 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -96.635 Base-Backbone interact. energy: 1.181 local terms energy: -128.915245 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -29.443 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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -334.820347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.820347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081903 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.171 local terms energy: -109.359059 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -20.514 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: 125 Temperature: 0.900000 Total energy: -496.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.606139 (E_RNA) where: Base-Base interactions energy: -332.717 where: short stacking energy: -132.737 Base-Backbone interact. energy: -1.349 local terms energy: -162.540095 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.323 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -468.450214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.450214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829799 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.395 local terms energy: -159.993232 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.728 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -444.735432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.196255 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.363 local terms energy: -154.100322 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.465 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -408.358717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549294 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.123 local terms energy: -128.436625 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -406.791035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.791035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.927211 (E_RNA) where: Base-Base interactions energy: -279.723 where: short stacking energy: -118.270 Base-Backbone interact. energy: -1.478 local terms energy: -125.726795 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -32.111 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -391.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.177196 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.080 local terms energy: -129.668768 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -376.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.104239 (E_RNA) where: Base-Base interactions energy: -242.162 where: short stacking energy: -102.381 Base-Backbone interact. energy: 1.051 local terms energy: -135.993132 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -388.912198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.912198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292447 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.452 local terms energy: -151.089653 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.446 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -351.179064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.614801 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -106.838 Base-Backbone interact. energy: -1.434 local terms energy: -109.720126 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -24.108 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -333.091878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.200645 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.898 local terms energy: -109.038406 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -493.664987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258982 (E_RNA) where: Base-Base interactions energy: -327.626 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.144 local terms energy: -166.488924 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.273 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -483.705409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379437 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -146.094 Base-Backbone interact. energy: 1.276 local terms energy: -160.873613 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.378 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -461.949003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.949003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.091851 (E_RNA) where: Base-Base interactions energy: -315.039 where: short stacking energy: -138.966 Base-Backbone interact. energy: -1.195 local terms energy: -145.857520 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.108 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: 126 Temperature: 1.050000 Total energy: -412.936082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.936082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.177083 (E_RNA) where: Base-Base interactions energy: -269.217 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.066 local terms energy: -143.894258 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -35.181 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -402.991961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.991961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.766591 (E_RNA) where: Base-Base interactions energy: -263.136 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.242 local terms energy: -140.388882 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -412.075141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.075141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.504658 (E_RNA) where: Base-Base interactions energy: -264.547 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.419 local terms energy: -148.538778 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -362.327266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.017580 (E_RNA) where: Base-Base interactions energy: -234.592 where: short stacking energy: -98.117 Base-Backbone interact. energy: 0.626 local terms energy: -129.051242 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -373.334672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.334672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.976182 (E_RNA) where: Base-Base interactions energy: -238.851 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.208 local terms energy: -134.917370 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -36.644 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -350.716420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.716420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846034 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.913 local terms energy: -126.554521 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -338.410428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858375 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.249 local terms energy: -111.549991 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -26.762 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: 127 Temperature: 0.900000 Total energy: -489.935461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223638 (E_RNA) where: Base-Base interactions energy: -330.551 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.388 local terms energy: -159.284518 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -42.629 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -478.832316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.147696 (E_RNA) where: Base-Base interactions energy: -317.220 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.126 local terms energy: -161.801851 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -483.933616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054441 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.347 local terms energy: -159.625029 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.153 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -414.421077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.421077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.867931 (E_RNA) where: Base-Base interactions energy: -274.588 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.243 local terms energy: -140.036201 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -416.629824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.629824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849190 (E_RNA) where: Base-Base interactions energy: -284.091 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.174 local terms energy: -132.583717 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -33.871 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -416.801673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.801673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.162172 (E_RNA) where: Base-Base interactions energy: -287.378 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.058 local terms energy: -129.726384 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -373.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.640913 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.485 local terms energy: -127.528072 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -29.696 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -387.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.851303 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.153 local terms energy: -138.418220 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.362 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -356.958318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172478 (E_RNA) where: Base-Base interactions energy: -236.390 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.392 local terms energy: -120.390389 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -28.788 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: 127 Temperature: 1.350000 Total energy: -337.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.565174 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -90.600 Base-Backbone interact. energy: 1.451 local terms energy: -110.271789 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -482.908955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.908955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234763 (E_RNA) where: Base-Base interactions energy: -324.980 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.325 local terms energy: -157.929972 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -46.447 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -480.278000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.446122 (E_RNA) where: Base-Base interactions energy: -325.129 where: short stacking energy: -135.228 Base-Backbone interact. energy: -1.517 local terms energy: -153.800565 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -41.432 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -470.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.928245 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -143.188 Base-Backbone interact. energy: 0.087 local terms energy: -162.783464 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -43.050 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -428.277861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.583225 (E_RNA) where: Base-Base interactions energy: -292.279 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.934 local terms energy: -136.370196 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -428.707943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.707943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.101246 (E_RNA) where: Base-Base interactions energy: -279.707 where: short stacking energy: -125.759 Base-Backbone interact. energy: -1.887 local terms energy: -147.507114 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -36.397 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -404.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.459912 (E_RNA) where: Base-Base interactions energy: -265.595 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.209 local terms energy: -139.655748 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -33.403 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -366.627655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.627655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.946031 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.180 local terms energy: -121.182484 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -366.394117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.004212 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.534 local terms energy: -122.837476 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -24.735 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -348.681035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.681035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.044278 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.275 local terms energy: -117.159713 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -350.580008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.580008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.301621 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.097 local terms energy: -122.675946 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -497.396920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823994 (E_RNA) where: Base-Base interactions energy: -329.538 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.030 local terms energy: -168.256005 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.439 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -477.064209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097512 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.206 local terms energy: -165.674221 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -47.195 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -477.136893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.333359 (E_RNA) where: Base-Base interactions energy: -318.312 where: short stacking energy: -138.875 Base-Backbone interact. energy: -1.264 local terms energy: -157.757053 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -45.226 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -452.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778314 (E_RNA) where: Base-Base interactions energy: -305.244 where: short stacking energy: -128.553 Base-Backbone interact. energy: -1.550 local terms energy: -145.984284 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.557 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -427.744422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.744422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.977365 (E_RNA) where: Base-Base interactions energy: -281.368 where: short stacking energy: -114.691 Base-Backbone interact. energy: -1.270 local terms energy: -145.339007 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -379.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.127693 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.033 local terms energy: -129.493285 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.449 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -384.292809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.292809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.870296 (E_RNA) where: Base-Base interactions energy: -248.265 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.753 local terms energy: -135.853006 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -376.959295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359232 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.733 local terms energy: -138.932728 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -356.854652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045547 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.143 local terms energy: -125.177451 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -29.256 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -347.618841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.078768 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.089 local terms energy: -134.764918 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -490.463594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657714 (E_RNA) where: Base-Base interactions energy: -324.446 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.848 local terms energy: -165.364110 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -470.906982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063380 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -151.823 Base-Backbone interact. energy: 1.671 local terms energy: -153.555837 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -44.519 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -495.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099851 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -148.610 Base-Backbone interact. energy: -2.471 local terms energy: -169.705891 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.657 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -440.208261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.321009 (E_RNA) where: Base-Base interactions energy: -286.566 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.561 local terms energy: -153.194149 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.916 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -423.037206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.037206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147335 (E_RNA) where: Base-Base interactions energy: -278.688 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.218 local terms energy: -144.241483 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -40.276 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: 130 Temperature: 1.150000 Total energy: -383.192936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.192936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276045 (E_RNA) where: Base-Base interactions energy: -254.894 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.093 local terms energy: -128.289158 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.667 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -391.613647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.613647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.328323 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -114.176 Base-Backbone interact. energy: -1.147 local terms energy: -132.914298 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -36.088 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -389.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.775257 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.272 local terms energy: -127.932382 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -345.039747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.039747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.711213 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -100.200 Base-Backbone interact. energy: 0.314 local terms energy: -104.257532 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -24.059 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -344.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331001 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.387 local terms energy: -125.226177 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -496.747023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368332 (E_RNA) where: Base-Base interactions energy: -322.599 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.846 local terms energy: -173.922610 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -487.133162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.382001 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.421 local terms energy: -158.469698 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -45.291 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -463.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.586010 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.230 local terms energy: -158.452730 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.508 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: 131 Temperature: 1.050000 Total energy: -445.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220688 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.236 local terms energy: -157.199713 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -419.985023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.985023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111325 (E_RNA) where: Base-Base interactions energy: -290.705 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.604 local terms energy: -128.802352 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -34.967 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -390.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.934308 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.545 local terms energy: -137.813811 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -384.428986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.828559 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.083 local terms energy: -136.353861 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -34.353 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -382.043347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.521516 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -120.910 Base-Backbone interact. energy: 0.397 local terms energy: -125.920998 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -40.523 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: 131 Temperature: 1.300000 Total energy: -361.300457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.300457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.571220 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.203 local terms energy: -133.056915 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -30.696 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -344.492627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.492627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721307 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -101.034 Base-Backbone interact. energy: 2.999 local terms energy: -115.382390 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -498.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963436 (E_RNA) where: Base-Base interactions energy: -327.431 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.464 local terms energy: -171.069155 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.561 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: 132 Temperature: 0.950000 Total energy: -480.382142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539781 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.035 local terms energy: -162.600081 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.549 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -471.847756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.957505 (E_RNA) where: Base-Base interactions energy: -311.666 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.172 local terms energy: -160.118979 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -41.456 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -454.354521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.354521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.728189 (E_RNA) where: Base-Base interactions energy: -302.392 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.069 local terms energy: -152.266983 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -454.409222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.409222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578508 (E_RNA) where: Base-Base interactions energy: -305.012 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.863 local terms energy: -148.704038 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -42.767 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -399.817397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.064077 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.376 local terms energy: -126.602515 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.773 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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -363.758622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.758622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.277643 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -91.118 Base-Backbone interact. energy: 1.499 local terms energy: -144.935298 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -373.757116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.757116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.455710 (E_RNA) where: Base-Base interactions energy: -237.164 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.326 local terms energy: -136.965635 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -362.306244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.306244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543033 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -95.666 Base-Backbone interact. energy: 1.718 local terms energy: -131.909271 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -366.398831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639894 (E_RNA) where: Base-Base interactions energy: -247.343 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.869 local terms energy: -118.428364 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -27.521 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: 133 Temperature: 0.900000 Total energy: -490.897691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.076634 (E_RNA) where: Base-Base interactions energy: -325.467 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.887 local terms energy: -164.722780 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -490.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798812 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.381 local terms energy: -147.126993 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.372 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: 133 Temperature: 1.000000 Total energy: -464.362576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.362576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095040 (E_RNA) where: Base-Base interactions energy: -302.663 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.023 local terms energy: -162.408610 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.593 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -458.100255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.100255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.019204 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.620 local terms energy: -147.933161 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -414.999847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.112202 (E_RNA) where: Base-Base interactions energy: -275.585 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.111 local terms energy: -140.416978 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -421.476728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.476728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733171 (E_RNA) where: Base-Base interactions energy: -284.392 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.367 local terms energy: -136.974612 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -382.945394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.945394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387466 (E_RNA) where: Base-Base interactions energy: -256.059 where: short stacking energy: -112.658 Base-Backbone interact. energy: 1.096 local terms energy: -128.423606 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -30.035 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -367.740445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220696 (E_RNA) where: Base-Base interactions energy: -239.599 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.445 local terms energy: -128.175869 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -33.862 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -368.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.745385 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.213 local terms energy: -134.024941 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -348.152986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.152986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.480787 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -106.576 Base-Backbone interact. energy: -2.093 local terms energy: -103.228524 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -27.880 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -504.937728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975909 (E_RNA) where: Base-Base interactions energy: -333.742 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.514 local terms energy: -170.720403 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -476.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.891250 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.039 local terms energy: -157.187710 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -466.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157411 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.352 local terms energy: -147.736149 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -438.240565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.240565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.414634 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.197 local terms energy: -140.169677 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -36.804 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: 134 Temperature: 1.100000 Total energy: -424.680644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.680644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.124455 (E_RNA) where: Base-Base interactions energy: -281.005 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.346 local terms energy: -143.773215 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -34.084 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -418.542195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.542195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.667967 (E_RNA) where: Base-Base interactions energy: -271.290 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.149 local terms energy: -148.228544 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -39.258 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -382.701583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172238 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -120.242 Base-Backbone interact. energy: 1.215 local terms energy: -132.578576 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.672 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -383.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445782 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -103.167 Base-Backbone interact. energy: -1.096 local terms energy: -136.606796 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -32.050 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -363.622394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.622394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807925 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.287 local terms energy: -124.178733 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -21.310 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -357.099072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145838 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.289 local terms energy: -112.014180 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -481.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698731 (E_RNA) where: Base-Base interactions energy: -330.765 where: short stacking energy: -138.617 Base-Backbone interact. energy: 0.190 local terms energy: -152.123727 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -476.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751707 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -148.848 Base-Backbone interact. energy: 1.881 local terms energy: -161.040300 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -435.694740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.694740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.077293 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -129.713 Base-Backbone interact. energy: -0.209 local terms energy: -150.784752 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.877 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -440.590640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.590640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.710366 (E_RNA) where: Base-Base interactions energy: -300.472 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.494 local terms energy: -139.744384 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -41.322 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -421.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.973900 (E_RNA) where: Base-Base interactions energy: -285.536 where: short stacking energy: -126.591 Base-Backbone interact. energy: -1.192 local terms energy: -136.246252 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -393.412747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.412747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.789093 (E_RNA) where: Base-Base interactions energy: -281.783 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.058 local terms energy: -111.947888 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -390.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647245 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -117.948 Base-Backbone interact. energy: 3.391 local terms energy: -144.618380 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -32.921 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -371.219567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.219567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388138 (E_RNA) where: Base-Base interactions energy: -232.926 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.084 local terms energy: -138.377982 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -32.084 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -353.252189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.919285 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.056 local terms energy: -123.483155 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -33.826 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -331.969655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.500108 (E_RNA) where: Base-Base interactions energy: -221.202 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.735 local terms energy: -110.562838 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -489.451699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.191461 (E_RNA) where: Base-Base interactions energy: -333.926 where: short stacking energy: -143.610 Base-Backbone interact. energy: 0.688 local terms energy: -156.953520 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.916 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -472.447922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.498384 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.413 local terms energy: -151.939982 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.913 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -468.208559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411224 (E_RNA) where: Base-Base interactions energy: -320.190 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.787 local terms energy: -149.008948 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -415.585061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.585061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.866620 (E_RNA) where: Base-Base interactions energy: -280.068 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.462 local terms energy: -137.336794 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -420.583890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.583890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.710268 (E_RNA) where: Base-Base interactions energy: -286.840 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.031 local terms energy: -133.838973 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -33.949 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -403.078189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.078189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.346798 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -114.291 Base-Backbone interact. energy: -1.037 local terms energy: -142.809818 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -34.673 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -383.295142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.295142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393492 (E_RNA) where: Base-Base interactions energy: -250.755 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.048 local terms energy: -132.590039 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -35.292 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -370.529906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.529906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111481 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.157 local terms energy: -134.984407 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -349.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.649329 (E_RNA) where: Base-Base interactions energy: -235.395 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.202 local terms energy: -114.052147 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -344.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615169 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.408 local terms energy: -121.888728 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -489.527048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.527048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.975622 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.744 local terms energy: -166.425141 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -45.213 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -482.567599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.819520 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -146.139 Base-Backbone interact. energy: 0.473 local terms energy: -157.627380 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.439 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -466.394082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.929609 (E_RNA) where: Base-Base interactions energy: -315.919 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.073 local terms energy: -150.937742 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.072 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -449.357426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.357426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.393248 (E_RNA) where: Base-Base interactions energy: -295.727 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.774 local terms energy: -152.892336 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -37.930 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -414.155631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.482817 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.554 local terms energy: -144.009077 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.543 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -416.894127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.894127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151180 (E_RNA) where: Base-Base interactions energy: -280.614 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.233 local terms energy: -136.304370 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -45.113 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -384.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404740 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -110.438 Base-Backbone interact. energy: 0.028 local terms energy: -129.322441 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -33.766 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -368.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124819 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.941 local terms energy: -121.851284 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -340.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552911 (E_RNA) where: Base-Base interactions energy: -230.033 where: short stacking energy: -98.137 Base-Backbone interact. energy: 0.078 local terms energy: -111.597129 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -23.540 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -349.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290620 (E_RNA) where: Base-Base interactions energy: -225.005 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.395 local terms energy: -125.891077 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -486.474716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.474716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896178 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.630 local terms energy: -161.963619 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -486.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567970 (E_RNA) where: Base-Base interactions energy: -328.369 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.302 local terms energy: -158.896886 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -459.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.301423 (E_RNA) where: Base-Base interactions energy: -298.458 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.850 local terms energy: -160.993283 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -47.305 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -445.939555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.939555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.057961 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.718 local terms energy: -140.412603 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -408.183544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.183544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.641828 (E_RNA) where: Base-Base interactions energy: -281.214 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.538 local terms energy: -126.889443 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -29.107 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -382.924705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.924705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.800974 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -117.590 Base-Backbone interact. energy: 1.189 local terms energy: -125.858377 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -384.672585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.633013 (E_RNA) where: Base-Base interactions energy: -252.869 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.224 local terms energy: -132.539913 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -354.851206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.851206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281906 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -97.020 Base-Backbone interact. energy: 2.468 local terms energy: -126.395229 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -23.978 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -341.507148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.507148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375238 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.819 local terms energy: -126.645208 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -349.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.101308 (E_RNA) where: Base-Base interactions energy: -229.167 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.082 local terms energy: -120.852157 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -34.041 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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -483.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517329 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.447 local terms energy: -170.130148 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.537 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -484.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034747 (E_RNA) where: Base-Base interactions energy: -328.061 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.306 local terms energy: -156.667619 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -43.813 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: 139 Temperature: 1.000000 Total energy: -432.395273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.395273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.524181 (E_RNA) where: Base-Base interactions energy: -287.177 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.196 local terms energy: -145.151674 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.300 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -466.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061778 (E_RNA) where: Base-Base interactions energy: -311.984 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.045 local terms energy: -155.032836 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -427.395156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.880066 (E_RNA) where: Base-Base interactions energy: -278.164 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.584 local terms energy: -149.132322 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.208 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: 139 Temperature: 1.150000 Total energy: -385.046535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142922 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.294 local terms energy: -124.186522 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -28.300 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: 139 Temperature: 1.200000 Total energy: -392.478568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753991 (E_RNA) where: Base-Base interactions energy: -273.377 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.353 local terms energy: -119.023286 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -34.099 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -364.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.281507 (E_RNA) where: Base-Base interactions energy: -235.875 where: short stacking energy: -89.303 Base-Backbone interact. energy: 1.565 local terms energy: -131.971146 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -386.114580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331134 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -109.029 Base-Backbone interact. energy: -1.554 local terms energy: -124.338807 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -332.204946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548230 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.198 local terms energy: -115.335867 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -491.628215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678822 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.738 local terms energy: -162.007770 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.734 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -476.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.901081 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.309 local terms energy: -150.066158 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -44.589 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -430.075347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.075347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987963 (E_RNA) where: Base-Base interactions energy: -283.970 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.120 local terms energy: -146.898318 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -428.420610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.420610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.582617 (E_RNA) where: Base-Base interactions energy: -281.769 where: short stacking energy: -121.175 Base-Backbone interact. energy: -1.084 local terms energy: -145.729594 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.191 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -442.566067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.751267 (E_RNA) where: Base-Base interactions energy: -293.397 where: short stacking energy: -132.755 Base-Backbone interact. energy: -1.570 local terms energy: -147.784330 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -41.680 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -398.674948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.805784 (E_RNA) where: Base-Base interactions energy: -261.271 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.317 local terms energy: -138.217768 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -374.480551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.480551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.309458 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -106.751 Base-Backbone interact. energy: 1.027 local terms energy: -124.262745 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -32.113 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -357.616510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.982717 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.476 local terms energy: -123.420744 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -348.991913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.991913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.198877 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.073 local terms energy: -106.470798 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -349.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094372 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -111.176 Base-Backbone interact. energy: -1.044 local terms energy: -123.722902 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -484.006229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276819 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -152.194 Base-Backbone interact. energy: 0.840 local terms energy: -157.443416 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -446.512901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.512901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.852555 (E_RNA) where: Base-Base interactions energy: -298.828 where: short stacking energy: -136.771 Base-Backbone interact. energy: 0.849 local terms energy: -148.874288 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -465.909809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234134 (E_RNA) where: Base-Base interactions energy: -307.899 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.609 local terms energy: -158.725903 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -435.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.852358 (E_RNA) where: Base-Base interactions energy: -281.940 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.311 local terms energy: -153.600540 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -39.862 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -429.763310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.521327 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.090 local terms energy: -145.809855 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -396.118143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.118143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735932 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -115.231 Base-Backbone interact. energy: 1.866 local terms energy: -137.959217 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -400.787124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306170 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.176 local terms energy: -145.448825 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -400.514329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.607409 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -114.886 Base-Backbone interact. energy: 1.376 local terms energy: -125.019301 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -362.005914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.005914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204019 (E_RNA) where: Base-Base interactions energy: -236.397 where: short stacking energy: -103.160 Base-Backbone interact. energy: 0.756 local terms energy: -126.562137 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -372.517742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364431 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.449 local terms energy: -131.333937 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.611 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -493.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114251 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -147.540 Base-Backbone interact. energy: 1.422 local terms energy: -166.178588 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -44.014 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -455.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.657759 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.809 local terms energy: -149.527207 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.536 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -467.604269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001503 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.880 local terms energy: -152.197263 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -442.507976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.618460 (E_RNA) where: Base-Base interactions energy: -277.975 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.651 local terms energy: -163.992343 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -42.111 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -407.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071277 (E_RNA) where: Base-Base interactions energy: -276.075 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.395 local terms energy: -131.601028 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.585 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -385.853783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.165693 (E_RNA) where: Base-Base interactions energy: -253.001 where: short stacking energy: -98.990 Base-Backbone interact. energy: -0.397 local terms energy: -132.767746 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -27.359 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: 142 Temperature: 1.200000 Total energy: -397.967678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.967678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.067969 (E_RNA) where: Base-Base interactions energy: -257.915 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.110 local terms energy: -140.043253 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -39.981 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -364.568416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.722615 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -116.010 Base-Backbone interact. energy: 0.371 local terms energy: -114.294299 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -27.659 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: 142 Temperature: 1.300000 Total energy: -355.110211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.110211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300339 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.942 local terms energy: -117.246885 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -356.021332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.912626 (E_RNA) where: Base-Base interactions energy: -231.038 where: short stacking energy: -114.006 Base-Backbone interact. energy: -1.184 local terms energy: -124.691081 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -487.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.769964 (E_RNA) where: Base-Base interactions energy: -335.633 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.082 local terms energy: -152.055253 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.109 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -457.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.459354 (E_RNA) where: Base-Base interactions energy: -310.105 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.752 local terms energy: -147.602837 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.398 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -456.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276551 (E_RNA) where: Base-Base interactions energy: -305.356 where: short stacking energy: -130.057 Base-Backbone interact. energy: -1.132 local terms energy: -153.788713 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 3.385 (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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -422.136873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.136873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619397 (E_RNA) where: Base-Base interactions energy: -279.228 where: short stacking energy: -114.548 Base-Backbone interact. energy: -1.053 local terms energy: -142.338058 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -34.551 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -431.072484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.072484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.381815 (E_RNA) where: Base-Base interactions energy: -289.691 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.362 local terms energy: -141.328800 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.510 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -410.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.002696 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -109.883 Base-Backbone interact. energy: 2.589 local terms energy: -140.870131 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -390.360924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.360924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942913 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -115.932 Base-Backbone interact. energy: -1.404 local terms energy: -133.449957 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -392.294391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.816181 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.215 local terms energy: -141.115859 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -368.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.421920 (E_RNA) where: Base-Base interactions energy: -247.005 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.910 local terms energy: -120.507082 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -31.556 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -341.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128135 (E_RNA) where: Base-Base interactions energy: -225.543 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.822 local terms energy: -115.763437 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -498.415411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686614 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.544 local terms energy: -162.456687 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -455.782578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.782578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.163658 (E_RNA) where: Base-Base interactions energy: -304.244 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.177 local terms energy: -151.742248 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -44.219 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -450.661949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162743 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -137.512 Base-Backbone interact. energy: 0.945 local terms energy: -142.413423 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -41.748 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -419.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.054906 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.085 local terms energy: -151.324994 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -424.722472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.722472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.079931 (E_RNA) where: Base-Base interactions energy: -289.572 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.354 local terms energy: -135.154796 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -32.263 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -402.681367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.681367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.009635 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -110.553 Base-Backbone interact. energy: -0.410 local terms energy: -140.258103 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.578 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -426.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981175 (E_RNA) where: Base-Base interactions energy: -278.290 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.183 local terms energy: -148.508064 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -42.958 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -375.871551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976092 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.806 local terms energy: -125.767037 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -24.467 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -344.935720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.198061 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -89.825 Base-Backbone interact. energy: -1.436 local terms energy: -109.956519 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -28.223 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -332.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.643304 (E_RNA) where: Base-Base interactions energy: -223.864 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.214 local terms energy: -109.564846 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -503.928631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.928631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.928631 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.117 local terms energy: -173.653207 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.766 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: 145 Temperature: 0.950000 Total energy: -471.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461903 (E_RNA) where: Base-Base interactions energy: -314.351 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.177 local terms energy: -156.934135 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -39.206 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -460.708897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.708897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.803642 (E_RNA) where: Base-Base interactions energy: -304.982 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.184 local terms energy: -156.005164 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -43.318 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -406.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.209058 (E_RNA) where: Base-Base interactions energy: -277.111 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.762 local terms energy: -129.336417 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -33.205 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -401.504986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.984718 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.143 local terms energy: -138.557768 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -416.776561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.776561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.299583 (E_RNA) where: Base-Base interactions energy: -283.153 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.600 local terms energy: -133.546177 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -384.969885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431494 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -109.973 Base-Backbone interact. energy: -1.424 local terms energy: -129.783924 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -337.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.127235 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.297 local terms energy: -114.890117 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -22.632 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -385.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.379561 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.416 local terms energy: -128.281926 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -340.068922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.068922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.321173 (E_RNA) where: Base-Base interactions energy: -238.926 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.534 local terms energy: -100.860961 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -21.826 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: 146 Temperature: 0.900000 Total energy: -501.677361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052311 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.016 local terms energy: -163.662629 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -472.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782145 (E_RNA) where: Base-Base interactions energy: -307.580 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.572 local terms energy: -164.630515 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -469.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343145 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.905 local terms energy: -150.547774 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -414.588944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.715314 (E_RNA) where: Base-Base interactions energy: -272.713 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.095 local terms energy: -141.907321 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -35.531 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: 146 Temperature: 1.100000 Total energy: -405.898688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.898688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.131178 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -114.573 Base-Backbone interact. energy: -1.837 local terms energy: -136.612255 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -387.370094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.759944 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.144 local terms energy: -132.307256 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -367.728001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.728001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.660229 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -109.931 Base-Backbone interact. energy: 0.784 local terms energy: -124.738858 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -354.839673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.839673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.252636 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.702 local terms energy: -119.894782 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.966 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -364.915441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104243 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -93.158 Base-Backbone interact. energy: -0.979 local terms energy: -120.344257 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -328.307344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.307344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.908590 (E_RNA) where: Base-Base interactions energy: -213.033 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.023 local terms energy: -116.852377 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -488.241670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536452 (E_RNA) where: Base-Base interactions energy: -326.915 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.470 local terms energy: -161.151699 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -465.008993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.008993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.184237 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.420 local terms energy: -149.131014 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -436.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914963 (E_RNA) where: Base-Base interactions energy: -295.218 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.341 local terms energy: -141.356534 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.878 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -433.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648007 (E_RNA) where: Base-Base interactions energy: -305.097 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.267 local terms energy: -128.283636 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -37.883 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -422.343066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.343066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.803004 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.010 local terms energy: -142.799973 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -41.313 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -375.460698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.460698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572225 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.473 local terms energy: -126.966841 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -28.335 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -395.827514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.827514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.001680 (E_RNA) where: Base-Base interactions energy: -253.186 where: short stacking energy: -116.835 Base-Backbone interact. energy: 1.943 local terms energy: -144.759033 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -377.390551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.390551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998428 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -111.608 Base-Backbone interact. energy: 0.018 local terms energy: -139.331889 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -370.281152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.281152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.569933 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.463 local terms energy: -115.554690 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.118 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: 147 Temperature: 1.350000 Total energy: -346.570642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.792598 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.377 local terms energy: -116.885229 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -499.088511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.088511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470318 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.166 local terms energy: -160.274433 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -43.028 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -468.620474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.687068 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.346 local terms energy: -156.072319 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -39.015 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -445.105058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.528889 (E_RNA) where: Base-Base interactions energy: -291.986 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.063 local terms energy: -153.479475 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -42.269 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -442.884949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.539295 (E_RNA) where: Base-Base interactions energy: -302.184 where: short stacking energy: -138.303 Base-Backbone interact. energy: 0.203 local terms energy: -141.557849 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -456.638720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.638720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.838392 (E_RNA) where: Base-Base interactions energy: -303.875 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.411 local terms energy: -152.552485 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -371.108298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.108298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828368 (E_RNA) where: Base-Base interactions energy: -256.155 where: short stacking energy: -121.741 Base-Backbone interact. energy: 0.850 local terms energy: -116.523677 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -387.766774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475167 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.445 local terms energy: -124.423639 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -366.279276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.279276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598879 (E_RNA) where: Base-Base interactions energy: -245.373 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.418 local terms energy: -120.807596 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -27.756 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -374.817998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.206148 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.413 local terms energy: -121.426789 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -31.431 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -321.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.540820 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.529 local terms energy: -118.957113 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -491.118451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302485 (E_RNA) where: Base-Base interactions energy: -333.718 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.156 local terms energy: -157.428348 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -44.806 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -462.534685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.077884 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.160 local terms energy: -148.506858 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -443.383839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.383839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791903 (E_RNA) where: Base-Base interactions energy: -303.824 where: short stacking energy: -123.036 Base-Backbone interact. energy: -0.210 local terms energy: -139.757637 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -36.561 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -429.734025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.734025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.978007 (E_RNA) where: Base-Base interactions energy: -278.069 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.360 local terms energy: -151.549152 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -433.478658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.478658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.949718 (E_RNA) where: Base-Base interactions energy: -295.674 where: short stacking energy: -138.175 Base-Backbone interact. energy: -1.242 local terms energy: -137.033218 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.982 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -397.933618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.933618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.817612 (E_RNA) where: Base-Base interactions energy: -264.871 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.843 local terms energy: -134.103491 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -374.958669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.958669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.223322 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.242 local terms energy: -131.863858 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -374.363938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.363938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.094766 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -109.726 Base-Backbone interact. energy: -1.475 local terms energy: -121.906023 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -357.384617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.808716 (E_RNA) where: Base-Base interactions energy: -231.291 where: short stacking energy: -112.810 Base-Backbone interact. energy: 1.023 local terms energy: -127.540415 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.949 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -326.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.300815 (E_RNA) where: Base-Base interactions energy: -215.421 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.471 local terms energy: -114.408518 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -491.386274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.759150 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.423 local terms energy: -167.519460 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -458.602405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.720451 (E_RNA) where: Base-Base interactions energy: -301.955 where: short stacking energy: -135.091 Base-Backbone interact. energy: -1.371 local terms energy: -155.394861 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -41.513 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -455.324307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.093238 (E_RNA) where: Base-Base interactions energy: -307.913 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.715 local terms energy: -147.465025 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -42.608 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -440.181644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.181644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.307552 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -126.848 Base-Backbone interact. energy: -2.509 local terms energy: -147.119898 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -32.735 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -402.638307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.638307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.780795 (E_RNA) where: Base-Base interactions energy: -264.763 where: short stacking energy: -110.212 Base-Backbone interact. energy: 0.346 local terms energy: -138.363090 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -31.701 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: 150 Temperature: 1.150000 Total energy: -423.070286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.281161 (E_RNA) where: Base-Base interactions energy: -294.904 where: short stacking energy: -132.245 Base-Backbone interact. energy: -0.169 local terms energy: -129.208823 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -375.414429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.414429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.574078 (E_RNA) where: Base-Base interactions energy: -242.990 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.385 local terms energy: -132.198532 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -27.868 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -368.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.612766 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.404 local terms energy: -107.896180 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -28.736 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -354.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.867119 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -99.175 Base-Backbone interact. energy: 3.031 local terms energy: -132.604400 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -27.196 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -330.391152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580984 (E_RNA) where: Base-Base interactions energy: -218.250 where: short stacking energy: -98.758 Base-Backbone interact. energy: 0.992 local terms energy: -113.323005 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -29.239 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -485.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827635 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -145.771 Base-Backbone interact. energy: -1.380 local terms energy: -162.425803 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -470.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005941 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.819 local terms energy: -163.636019 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.851 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -447.515230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.515230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019702 (E_RNA) where: Base-Base interactions energy: -297.200 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.313 local terms energy: -150.506699 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -38.918 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -426.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257806 (E_RNA) where: Base-Base interactions energy: -280.806 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.303 local terms energy: -146.149511 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -40.258 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -417.153873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.153873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.490553 (E_RNA) where: Base-Base interactions energy: -271.927 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.075 local terms energy: -145.488786 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -34.559 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -372.572205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.572205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686397 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.749 local terms energy: -117.686373 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -26.740 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -385.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263757 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -103.149 Base-Backbone interact. energy: -1.612 local terms energy: -129.639617 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -360.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084012 (E_RNA) where: Base-Base interactions energy: -236.785 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.133 local terms energy: -124.165781 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -32.518 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -351.674532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.250436 (E_RNA) where: Base-Base interactions energy: -250.210 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.091 local terms energy: -101.949341 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -26.471 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -329.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503095 (E_RNA) where: Base-Base interactions energy: -210.417 where: short stacking energy: -81.135 Base-Backbone interact. energy: -2.741 local terms energy: -117.344522 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -475.473182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.473182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488460 (E_RNA) where: Base-Base interactions energy: -320.740 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.375 local terms energy: -154.373627 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -41.359 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -491.110084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855055 (E_RNA) where: Base-Base interactions energy: -329.425 where: short stacking energy: -147.835 Base-Backbone interact. energy: 1.282 local terms energy: -163.711893 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -446.599693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.599693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762183 (E_RNA) where: Base-Base interactions energy: -297.532 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.647 local terms energy: -149.582330 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -452.893093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.893093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281911 (E_RNA) where: Base-Base interactions energy: -303.063 where: short stacking energy: -142.663 Base-Backbone interact. energy: 0.039 local terms energy: -150.258334 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -408.516737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.516737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.125278 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.208 local terms energy: -143.979910 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -392.974102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.087413 (E_RNA) where: Base-Base interactions energy: -262.310 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.414 local terms energy: -130.363664 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -28.871 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -374.426468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.241758 (E_RNA) where: Base-Base interactions energy: -263.141 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.240 local terms energy: -111.860257 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -364.471512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.644849 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.336 local terms energy: -115.030001 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 4.173 (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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -350.005193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.005193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.017236 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -91.750 Base-Backbone interact. energy: -1.293 local terms energy: -123.436058 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -332.928751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756231 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -93.529 Base-Backbone interact. energy: -1.068 local terms energy: -115.948533 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -466.620948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024155 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.152 local terms energy: -161.921004 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -41.107 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -478.389418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.861242 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.830 local terms energy: -153.362553 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.416 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -450.062662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.062662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.183722 (E_RNA) where: Base-Base interactions energy: -308.887 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.009 local terms energy: -141.287779 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -36.749 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -429.800305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.800305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.263902 (E_RNA) where: Base-Base interactions energy: -285.540 where: short stacking energy: -114.349 Base-Backbone interact. energy: 1.095 local terms energy: -145.819523 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -40.821 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -428.873539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.873539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.127999 (E_RNA) where: Base-Base interactions energy: -283.299 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.239 local terms energy: -145.589153 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -407.998184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.998184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806859 (E_RNA) where: Base-Base interactions energy: -264.553 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.032 local terms energy: -144.221970 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -32.497 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -377.683567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273991 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.306 local terms energy: -117.853535 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -360.559171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.559171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506000 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -95.161 Base-Backbone interact. energy: -1.099 local terms energy: -117.610287 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -366.612066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.612066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781994 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.119 local terms energy: -107.751598 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -358.532704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181837 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.398 local terms energy: -126.192291 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -487.242937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.460385 (E_RNA) where: Base-Base interactions energy: -324.256 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.306 local terms energy: -162.898219 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -453.103828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.528968 (E_RNA) where: Base-Base interactions energy: -295.684 where: short stacking energy: -138.139 Base-Backbone interact. energy: 0.698 local terms energy: -158.542527 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -450.678915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.930498 (E_RNA) where: Base-Base interactions energy: -294.554 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.512 local terms energy: -155.864262 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -38.854 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -435.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673194 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -130.240 Base-Backbone interact. energy: -0.204 local terms energy: -144.438632 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -395.427421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.427421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.708733 (E_RNA) where: Base-Base interactions energy: -255.443 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.322 local terms energy: -139.943842 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -36.362 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: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -417.789447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.789447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.088221 (E_RNA) where: Base-Base interactions energy: -279.543 where: short stacking energy: -130.352 Base-Backbone interact. energy: 0.690 local terms energy: -139.235171 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -34.735 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: 154 Temperature: 1.200000 Total energy: -404.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.540634 (E_RNA) where: Base-Base interactions energy: -275.307 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.404 local terms energy: -132.830153 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -347.091037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.464664 (E_RNA) where: Base-Base interactions energy: -228.360 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.361 local terms energy: -119.744085 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -350.853114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.853114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861958 (E_RNA) where: Base-Base interactions energy: -226.577 where: short stacking energy: -102.235 Base-Backbone interact. energy: 0.629 local terms energy: -126.913997 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -357.068211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.386933 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.090 local terms energy: -120.466015 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -28.258 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: 155 Temperature: 0.900000 Total energy: -490.337598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.337598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669564 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -127.017 Base-Backbone interact. energy: -1.888 local terms energy: -165.529092 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -43.859 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -459.594314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947041 (E_RNA) where: Base-Base interactions energy: -306.361 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.339 local terms energy: -153.247153 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -42.991 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -441.250774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.250774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502318 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.329 local terms energy: -147.658112 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.495 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -423.267698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.267698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.721025 (E_RNA) where: Base-Base interactions energy: -293.650 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.371 local terms energy: -129.700251 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -417.417098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.417098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.277635 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -132.026 Base-Backbone interact. energy: 1.709 local terms energy: -146.170785 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -418.370442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.370442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.717457 (E_RNA) where: Base-Base interactions energy: -269.103 where: short stacking energy: -123.007 Base-Backbone interact. energy: 0.607 local terms energy: -151.221067 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -390.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.716392 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.110 local terms energy: -135.229652 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -38.853 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -369.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.943110 (E_RNA) where: Base-Base interactions energy: -234.534 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.089 local terms energy: -134.320875 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -32.177 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -374.340479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.788170 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -119.925 Base-Backbone interact. energy: 1.503 local terms energy: -110.942321 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -338.285541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.285541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.095697 (E_RNA) where: Base-Base interactions energy: -224.815 where: short stacking energy: -103.084 Base-Backbone interact. energy: 0.147 local terms energy: -116.428012 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -483.178730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247672 (E_RNA) where: Base-Base interactions energy: -316.271 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.129 local terms energy: -166.847318 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -459.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743862 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.365 local terms energy: -134.095120 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -451.069263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.069263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.231606 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -127.787 Base-Backbone interact. energy: 1.023 local terms energy: -157.899510 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.959 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -458.651224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.651224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.067405 (E_RNA) where: Base-Base interactions energy: -302.021 where: short stacking energy: -141.951 Base-Backbone interact. energy: -1.805 local terms energy: -155.241123 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -43.615 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -414.383769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.383769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.691875 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.494 local terms energy: -125.308112 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -31.361 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -401.225643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.677909 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.811 local terms energy: -128.961982 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -365.151747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.151747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430444 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.864 local terms energy: -121.843448 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -28.018 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -385.409710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662864 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -112.821 Base-Backbone interact. energy: -1.181 local terms energy: -132.718569 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -29.681 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: 156 Temperature: 1.300000 Total energy: -376.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275588 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.652 local terms energy: -125.854092 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -27.180 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -327.155509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.155509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.581643 (E_RNA) where: Base-Base interactions energy: -224.435 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.554 local terms energy: -102.592352 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -23.451 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: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -480.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213475 (E_RNA) where: Base-Base interactions energy: -320.380 where: short stacking energy: -147.853 Base-Backbone interact. energy: -1.189 local terms energy: -159.644753 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.744 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -462.622872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.622872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696441 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.090 local terms energy: -150.512244 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -441.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520910 (E_RNA) where: Base-Base interactions energy: -295.639 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.026 local terms energy: -145.856211 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -450.636416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949850 (E_RNA) where: Base-Base interactions energy: -310.508 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.359 local terms energy: -140.082745 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -430.411102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.411102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.743391 (E_RNA) where: Base-Base interactions energy: -291.724 where: short stacking energy: -134.672 Base-Backbone interact. energy: 0.513 local terms energy: -139.532934 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -44.083 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -387.848931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.848931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.243958 (E_RNA) where: Base-Base interactions energy: -256.159 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.603 local terms energy: -131.481750 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -34.283 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: 157 Temperature: 1.200000 Total energy: -384.264532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.264532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.809263 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -112.736 Base-Backbone interact. energy: -2.614 local terms energy: -127.614910 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.958 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -370.812550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.812550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.842333 (E_RNA) where: Base-Base interactions energy: -247.299 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.633 local terms energy: -123.910829 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -370.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941618 (E_RNA) where: Base-Base interactions energy: -242.789 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.371 local terms energy: -127.782174 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -33.203 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -348.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247204 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -98.474 Base-Backbone interact. energy: 0.198 local terms energy: -122.822182 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -494.558644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.558644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.733479 (E_RNA) where: Base-Base interactions energy: -329.405 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.325 local terms energy: -165.002930 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -44.617 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -438.138436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.344848 (E_RNA) where: Base-Base interactions energy: -292.631 where: short stacking energy: -123.043 Base-Backbone interact. energy: 2.793 local terms energy: -148.507416 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.182 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -429.496590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.496590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.034624 (E_RNA) where: Base-Base interactions energy: -282.441 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.238 local terms energy: -147.356301 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -434.871122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.871122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990099 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.918 local terms energy: -144.044507 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.587 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -433.711206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.711206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.245404 (E_RNA) where: Base-Base interactions energy: -280.863 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.428 local terms energy: -152.954385 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -387.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921832 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.750 local terms energy: -125.462970 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -33.592 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -400.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.456740 (E_RNA) where: Base-Base interactions energy: -276.299 where: short stacking energy: -117.717 Base-Backbone interact. energy: 1.544 local terms energy: -125.702210 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -361.574851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.574851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.150655 (E_RNA) where: Base-Base interactions energy: -240.180 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.539 local terms energy: -122.431841 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -370.784945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.784945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.097585 (E_RNA) where: Base-Base interactions energy: -265.461 where: short stacking energy: -111.026 Base-Backbone interact. energy: 1.249 local terms energy: -106.885592 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -360.105658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832181 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.232 local terms energy: -117.789459 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -483.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422698 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.092 local terms energy: -159.884802 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -424.230363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.230363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761991 (E_RNA) where: Base-Base interactions energy: -281.442 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.175 local terms energy: -143.144730 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -34.285 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -458.724120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958584 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -131.281 Base-Backbone interact. energy: 2.139 local terms energy: -140.796341 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.598 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -445.543824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789135 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.176 local terms energy: -148.428692 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -397.106288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627348 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.593 local terms energy: -133.584381 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -410.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550148 (E_RNA) where: Base-Base interactions energy: -283.489 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.530 local terms energy: -126.530216 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -31.847 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -366.403933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.403933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.269257 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.039 local terms energy: -121.564953 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -30.332 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -378.687793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.687793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.169649 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.401 local terms energy: -131.912181 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -362.406636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.406636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.713421 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -104.739 Base-Backbone interact. energy: -2.049 local terms energy: -115.335227 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.247 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -360.747525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.874658 (E_RNA) where: Base-Base interactions energy: -240.102 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.457 local terms energy: -120.315359 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -489.950381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580780 (E_RNA) where: Base-Base interactions energy: -329.910 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.044 local terms energy: -161.626641 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -444.574861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.574861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.722185 (E_RNA) where: Base-Base interactions energy: -290.613 where: short stacking energy: -126.712 Base-Backbone interact. energy: 0.073 local terms energy: -154.182618 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -43.772 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: 160 Temperature: 1.000000 Total energy: -477.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940611 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.738 local terms energy: -159.384122 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -432.128652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.128652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.309604 (E_RNA) where: Base-Base interactions energy: -300.139 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.459 local terms energy: -131.712537 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -40.288 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -413.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.268302 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.522 local terms energy: -144.013663 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -418.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.790316 (E_RNA) where: Base-Base interactions energy: -278.226 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.249 local terms energy: -141.315899 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -375.590768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.590768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.448854 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -118.364 Base-Backbone interact. energy: -1.009 local terms energy: -123.023659 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -369.988470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.579368 (E_RNA) where: Base-Base interactions energy: -236.765 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.772 local terms energy: -133.043062 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -370.608940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797502 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.787 local terms energy: -127.352114 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -334.826746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.826746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028781 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.007 local terms energy: -108.696414 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.670 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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -487.786452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.786452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158956 (E_RNA) where: Base-Base interactions energy: -326.420 where: short stacking energy: -152.030 Base-Backbone interact. energy: 0.020 local terms energy: -161.758609 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -489.593578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940124 (E_RNA) where: Base-Base interactions energy: -331.330 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.012 local terms energy: -158.597349 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -432.552337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.552337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.686815 (E_RNA) where: Base-Base interactions energy: -292.920 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.190 local terms energy: -139.576885 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -30.731 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -440.733369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.733369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.058299 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.209 local terms energy: -144.069171 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -430.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.974090 (E_RNA) where: Base-Base interactions energy: -289.782 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.178 local terms energy: -141.014604 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -408.005824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.005824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.233291 (E_RNA) where: Base-Base interactions energy: -275.722 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.787 local terms energy: -131.724675 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -31.821 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -391.890957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.890957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.255450 (E_RNA) where: Base-Base interactions energy: -251.183 where: short stacking energy: -115.097 Base-Backbone interact. energy: 0.132 local terms energy: -141.204096 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.586 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: 161 Temperature: 1.250000 Total energy: -371.529982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.529982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.459842 (E_RNA) where: Base-Base interactions energy: -244.564 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.290 local terms energy: -127.606196 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -347.994175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.994175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.946720 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.199 local terms energy: -121.657473 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -348.839054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335109 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -91.539 Base-Backbone interact. energy: 0.045 local terms energy: -123.702075 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -501.137484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.137484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213653 (E_RNA) where: Base-Base interactions energy: -329.529 where: short stacking energy: -148.767 Base-Backbone interact. energy: 1.195 local terms energy: -172.879793 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -44.572 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -479.296779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458444 (E_RNA) where: Base-Base interactions energy: -311.340 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.554 local terms energy: -167.564790 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.636 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -439.621349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.621349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.000048 (E_RNA) where: Base-Base interactions energy: -297.085 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.108 local terms energy: -142.807255 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.806 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -411.068847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.370175 (E_RNA) where: Base-Base interactions energy: -278.574 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.155 local terms energy: -132.640630 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -421.407273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.577346 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.118 local terms energy: -153.589201 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -381.074083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.074083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.315117 (E_RNA) where: Base-Base interactions energy: -258.461 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.184 local terms energy: -122.669979 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -28.767 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -371.798508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345535 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -104.017 Base-Backbone interact. energy: -0.342 local terms energy: -132.398809 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -30.352 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -359.896320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.658024 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.575 local terms energy: -130.416052 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -349.748955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.748955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795587 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.671 local terms energy: -117.749911 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -348.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.675202 (E_RNA) where: Base-Base interactions energy: -242.472 where: short stacking energy: -108.345 Base-Backbone interact. energy: -1.185 local terms energy: -105.018129 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -28.481 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -507.922517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166414 (E_RNA) where: Base-Base interactions energy: -336.399 where: short stacking energy: -151.205 Base-Backbone interact. energy: -1.224 local terms energy: -170.543102 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -471.505367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.991339 (E_RNA) where: Base-Base interactions energy: -316.414 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.446 local terms energy: -155.131487 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -43.767 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -438.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.368923 (E_RNA) where: Base-Base interactions energy: -280.882 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.963 local terms energy: -156.524149 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.703 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -417.611001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.611001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835184 (E_RNA) where: Base-Base interactions energy: -275.474 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.127 local terms energy: -143.234167 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -411.414595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.956157 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.300 local terms energy: -134.538986 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -397.088430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.088430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151110 (E_RNA) where: Base-Base interactions energy: -274.023 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.179 local terms energy: -122.948927 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -27.635 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -382.749276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117298 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -103.743 Base-Backbone interact. energy: 0.005 local terms energy: -134.090376 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -31.131 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -386.227345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.470391 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -111.561 Base-Backbone interact. energy: -1.256 local terms energy: -128.781633 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.156 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -360.424583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.424583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.287863 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.078 local terms energy: -115.793704 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -334.517989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.517989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.073454 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -89.118 Base-Backbone interact. energy: -1.208 local terms energy: -116.377350 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -24.841 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -480.910316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.910316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381929 (E_RNA) where: Base-Base interactions energy: -317.834 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.120 local terms energy: -163.427856 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -476.171245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.171245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254933 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.114 local terms energy: -164.747935 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -44.537 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -437.470291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.470291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.637705 (E_RNA) where: Base-Base interactions energy: -288.684 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.708 local terms energy: -148.244775 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -38.811 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -420.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.355950 (E_RNA) where: Base-Base interactions energy: -275.946 where: short stacking energy: -119.553 Base-Backbone interact. energy: -1.245 local terms energy: -143.164371 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.634 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -425.525127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.525127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.326775 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.717 local terms energy: -138.206156 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -392.750030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.750030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401812 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -115.387 Base-Backbone interact. energy: -0.337 local terms energy: -132.692185 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -382.172584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.172584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832582 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.535 local terms energy: -116.440026 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -352.323683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.323683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233448 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.534 local terms energy: -113.697695 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -381.299565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.299565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452142 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -114.219 Base-Backbone interact. energy: 0.292 local terms energy: -125.147994 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -32.838 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -339.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772809 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -95.870 Base-Backbone interact. energy: 0.151 local terms energy: -111.973302 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -24.392 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -496.771290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358251 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.692 local terms energy: -159.128334 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -480.074023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174461 (E_RNA) where: Base-Base interactions energy: -316.418 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.439 local terms energy: -163.318305 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -43.705 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -445.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.057825 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.331 local terms energy: -165.291745 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -410.604826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.604826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.784814 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -119.135 Base-Backbone interact. energy: -1.475 local terms energy: -142.627726 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -37.034 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: 165 Temperature: 1.100000 Total energy: -415.627998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.627998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.032129 (E_RNA) where: Base-Base interactions energy: -276.584 where: short stacking energy: -121.160 Base-Backbone interact. energy: 0.522 local terms energy: -139.970762 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -35.888 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -423.145374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.145374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.717419 (E_RNA) where: Base-Base interactions energy: -277.717 where: short stacking energy: -120.116 Base-Backbone interact. energy: -1.089 local terms energy: -144.911169 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -38.310 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -385.766281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.341258 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.118 local terms energy: -126.040562 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -384.515307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830318 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.193 local terms energy: -114.832179 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -359.954515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.954515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050428 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -97.357 Base-Backbone interact. energy: 2.948 local terms energy: -125.852767 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -29.737 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -317.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897549 (E_RNA) where: Base-Base interactions energy: -207.013 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.890 local terms energy: -110.994876 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -482.211228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417742 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -136.588 Base-Backbone interact. energy: 0.112 local terms energy: -157.474441 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -40.799 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -480.664194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830700 (E_RNA) where: Base-Base interactions energy: -324.517 where: short stacking energy: -139.439 Base-Backbone interact. energy: 0.457 local terms energy: -156.771085 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -45.047 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -455.846428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.093054 (E_RNA) where: Base-Base interactions energy: -293.171 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.337 local terms energy: -162.584893 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -411.402221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.106602 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.884 local terms energy: -147.439604 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -434.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775961 (E_RNA) where: Base-Base interactions energy: -298.278 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.182 local terms energy: -137.316082 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -408.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.560293 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.503 local terms energy: -140.117338 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.129 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -391.899491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354018 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.004 local terms energy: -122.829987 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -34.801 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -380.160450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.160450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149567 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -115.281 Base-Backbone interact. energy: -2.111 local terms energy: -135.214902 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -352.336334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.336334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.501275 (E_RNA) where: Base-Base interactions energy: -232.324 where: short stacking energy: -108.002 Base-Backbone interact. energy: -2.315 local terms energy: -119.861420 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -326.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147290 (E_RNA) where: Base-Base interactions energy: -216.894 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.426 local terms energy: -115.827491 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -488.203208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322927 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.540 local terms energy: -163.800998 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -41.208 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: 167 Temperature: 0.950000 Total energy: -451.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.827905 (E_RNA) where: Base-Base interactions energy: -307.921 where: short stacking energy: -133.944 Base-Backbone interact. energy: 1.184 local terms energy: -145.091408 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -476.928204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.142895 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.642 local terms energy: -163.765124 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -45.767 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -435.336074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.336074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.627901 (E_RNA) where: Base-Base interactions energy: -294.310 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.400 local terms energy: -140.918026 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -44.396 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -401.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099669 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -108.645 Base-Backbone interact. energy: -1.638 local terms energy: -138.559843 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -392.102145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.102145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.319133 (E_RNA) where: Base-Base interactions energy: -260.616 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.339 local terms energy: -131.363229 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -385.562148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.965422 (E_RNA) where: Base-Base interactions energy: -249.827 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.292 local terms energy: -135.846748 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -31.986 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -371.797038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337152 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.352 local terms energy: -129.312061 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -359.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.744765 (E_RNA) where: Base-Base interactions energy: -231.940 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.570 local terms energy: -127.234734 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -31.569 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -282.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.260781 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -68.829 Base-Backbone interact. energy: 0.379 local terms energy: -94.054637 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -493.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008759 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.104 local terms energy: -164.980751 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.058 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -475.368627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472365 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.728 local terms energy: -164.051229 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.848 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -473.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.664234 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.082 local terms energy: -162.059024 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -44.638 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -426.148117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.960339 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -120.048 Base-Backbone interact. energy: 0.093 local terms energy: -138.444899 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -402.035288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.035288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601099 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.432 local terms energy: -139.579391 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -393.570448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.152077 (E_RNA) where: Base-Base interactions energy: -253.803 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.163 local terms energy: -140.185981 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -398.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.484223 (E_RNA) where: Base-Base interactions energy: -270.120 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.456 local terms energy: -127.907556 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.513 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -373.366761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.366761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082904 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.492 local terms energy: -119.415069 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -365.843688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.497926 (E_RNA) where: Base-Base interactions energy: -237.503 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.054 local terms energy: -128.941615 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -24.236 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -265.094685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.145655 (E_RNA) where: Base-Base interactions energy: -181.459 where: short stacking energy: -71.327 Base-Backbone interact. energy: 0.520 local terms energy: -93.206421 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -492.408010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.408010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.824873 (E_RNA) where: Base-Base interactions energy: -324.687 where: short stacking energy: -140.499 Base-Backbone interact. energy: -1.300 local terms energy: -166.837401 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -470.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603611 (E_RNA) where: Base-Base interactions energy: -313.096 where: short stacking energy: -139.362 Base-Backbone interact. energy: 0.071 local terms energy: -157.578811 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.131 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -469.982859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.355791 (E_RNA) where: Base-Base interactions energy: -311.126 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.027 local terms energy: -159.203544 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.329 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -418.837331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.837331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.576499 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.950 local terms energy: -140.022095 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -412.941862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.183865 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -117.343 Base-Backbone interact. energy: 1.030 local terms energy: -148.752554 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -391.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.195508 (E_RNA) where: Base-Base interactions energy: -253.450 where: short stacking energy: -114.549 Base-Backbone interact. energy: 0.181 local terms energy: -138.926288 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -369.984824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.657136 (E_RNA) where: Base-Base interactions energy: -236.087 where: short stacking energy: -107.704 Base-Backbone interact. energy: -1.431 local terms energy: -133.138825 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -389.975505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.975505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.028408 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.608 local terms energy: -129.109058 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -29.732 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -354.993602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.513459 (E_RNA) where: Base-Base interactions energy: -240.493 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.147 local terms energy: -115.873114 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -260.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.123139 (E_RNA) where: Base-Base interactions energy: -165.639 where: short stacking energy: -69.159 Base-Backbone interact. energy: -1.097 local terms energy: -97.386997 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -486.845819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.845819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.939306 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.330 local terms energy: -152.076528 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -44.776 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: 170 Temperature: 0.950000 Total energy: -487.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680729 (E_RNA) where: Base-Base interactions energy: -319.567 where: short stacking energy: -131.327 Base-Backbone interact. energy: -1.330 local terms energy: -166.783722 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -490.691124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387387 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.557 local terms energy: -166.527836 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.430 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -400.864275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.708068 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.282 local terms energy: -139.706459 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -419.823579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.599542 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.098 local terms energy: -142.621174 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -404.863255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.863255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.474154 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.097 local terms energy: -140.578041 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -407.243070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.243070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613811 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.443 local terms energy: -131.882880 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -32.509 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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -370.698986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127723 (E_RNA) where: Base-Base interactions energy: -247.278 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.765 local terms energy: -123.084370 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -32.637 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: 170 Temperature: 1.300000 Total energy: -358.196608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.196608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.688828 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.279 local terms energy: -119.102314 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -271.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593125 (E_RNA) where: Base-Base interactions energy: -177.050 where: short stacking energy: -83.952 Base-Backbone interact. energy: 6.847 local terms energy: -108.390045 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 7.398 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -472.663003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994959 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -127.434 Base-Backbone interact. energy: -1.210 local terms energy: -155.251777 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.996 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: 171 Temperature: 0.950000 Total energy: -492.096485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529495 (E_RNA) where: Base-Base interactions energy: -333.671 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.215 local terms energy: -158.643387 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -471.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917084 (E_RNA) where: Base-Base interactions energy: -314.952 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.389 local terms energy: -156.575902 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.354 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -440.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.949979 (E_RNA) where: Base-Base interactions energy: -304.145 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.097 local terms energy: -136.707931 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -406.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351296 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.569 local terms energy: -150.061186 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.942 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -403.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997396 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -106.456 Base-Backbone interact. energy: 0.553 local terms energy: -136.566884 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -375.129807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.129807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.708268 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.480 local terms energy: -136.830547 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -30.465 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -358.295014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.295014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.259281 (E_RNA) where: Base-Base interactions energy: -233.976 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.206 local terms energy: -125.078015 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -31.947 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -363.395221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.682772 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -91.331 Base-Backbone interact. energy: -1.064 local terms energy: -145.196942 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -275.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.915241 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -79.230 Base-Backbone interact. energy: 0.143 local terms energy: -101.309287 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -491.821655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975439 (E_RNA) where: Base-Base interactions energy: -329.603 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.012 local terms energy: -162.360771 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -464.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222129 (E_RNA) where: Base-Base interactions energy: -318.582 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.036 local terms energy: -146.604075 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -44.523 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -477.311662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205252 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.020 local terms energy: -161.455039 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.379 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -436.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041902 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -131.010 Base-Backbone interact. energy: 0.268 local terms energy: -136.399382 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.170 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -400.369542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.369542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978784 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.224 local terms energy: -146.432452 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -405.433345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.433345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.060074 (E_RNA) where: Base-Base interactions energy: -271.129 where: short stacking energy: -120.315 Base-Backbone interact. energy: -1.107 local terms energy: -133.823755 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -28.123 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -381.032801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.032801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.036405 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.175 local terms energy: -134.651920 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -367.234126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023016 (E_RNA) where: Base-Base interactions energy: -247.713 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.361 local terms energy: -119.948829 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -33.913 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -356.659733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.208915 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -101.285 Base-Backbone interact. energy: -1.684 local terms energy: -120.116437 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -289.298756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.298756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841666 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.339 local terms energy: -120.463153 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -494.465717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113444 (E_RNA) where: Base-Base interactions energy: -323.476 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.081 local terms energy: -170.555754 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -482.012109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278460 (E_RNA) where: Base-Base interactions energy: -323.475 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.039 local terms energy: -158.764571 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.657 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -450.969523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.969523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.069416 (E_RNA) where: Base-Base interactions energy: -302.159 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.387 local terms energy: -148.522721 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -46.778 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -443.890496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980725 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.349 local terms energy: -157.432496 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -37.695 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -405.841511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.841511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.111017 (E_RNA) where: Base-Base interactions energy: -267.121 where: short stacking energy: -119.365 Base-Backbone interact. energy: 1.608 local terms energy: -140.598090 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -390.092762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234134 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.179 local terms energy: -136.893648 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -375.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553149 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -113.330 Base-Backbone interact. energy: 0.214 local terms energy: -118.993111 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -28.719 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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -374.758424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878434 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -105.505 Base-Backbone interact. energy: 0.481 local terms energy: -134.907128 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -28.982 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -354.824823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.824823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.552153 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -108.001 Base-Backbone interact. energy: 1.503 local terms energy: -130.525045 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -24.246 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -249.265267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.265267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.066928 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.478 local terms energy: -93.128049 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -502.345456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479166 (E_RNA) where: Base-Base interactions energy: -328.192 where: short stacking energy: -152.728 Base-Backbone interact. energy: 0.364 local terms energy: -174.651233 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -488.425505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.425505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.705323 (E_RNA) where: Base-Base interactions energy: -326.209 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.890 local terms energy: -161.605553 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.011 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -446.811199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.892964 (E_RNA) where: Base-Base interactions energy: -294.169 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.877 local terms energy: -152.846903 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -440.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.950919 (E_RNA) where: Base-Base interactions energy: -283.923 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.725 local terms energy: -155.303211 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -395.186306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421403 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.509 local terms energy: -149.386007 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -398.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960789 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.575 local terms energy: -141.601062 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -33.174 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -369.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773492 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -96.652 Base-Backbone interact. energy: 0.853 local terms energy: -139.238215 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -29.395 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -345.244990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926308 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -87.101 Base-Backbone interact. energy: 0.034 local terms energy: -132.117861 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -26.521 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -346.262585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.262585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.795845 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.718 local terms energy: -114.702253 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -275.831058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.831058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.053948 (E_RNA) where: Base-Base interactions energy: -170.622 where: short stacking energy: -77.998 Base-Backbone interact. energy: -2.496 local terms energy: -113.935910 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 11.223 (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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -496.495392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.495392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607566 (E_RNA) where: Base-Base interactions energy: -333.538 where: short stacking energy: -151.236 Base-Backbone interact. energy: 0.634 local terms energy: -163.704028 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -477.917460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045256 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.168 local terms energy: -153.251678 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.247 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: 175 Temperature: 1.000000 Total energy: -446.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.567547 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.233 local terms energy: -152.066142 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.534 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -447.604127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.604127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.778192 (E_RNA) where: Base-Base interactions energy: -307.159 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.302 local terms energy: -140.316784 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -37.719 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: 175 Temperature: 1.100000 Total energy: -398.600283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.600283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070211 (E_RNA) where: Base-Base interactions energy: -255.117 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.177 local terms energy: -143.775949 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -32.837 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -420.436965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.436965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506235 (E_RNA) where: Base-Base interactions energy: -284.924 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.276 local terms energy: -135.306651 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -38.282 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -395.635049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134819 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.585 local terms energy: -131.867344 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -355.689094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.689094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.089578 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -98.941 Base-Backbone interact. energy: 0.066 local terms energy: -116.235096 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -26.205 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -344.485485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.485485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.169114 (E_RNA) where: Base-Base interactions energy: -221.640 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.202 local terms energy: -123.327276 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -264.687764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498406 (E_RNA) where: Base-Base interactions energy: -182.391 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.121 local terms energy: -90.986704 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -491.769045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226201 (E_RNA) where: Base-Base interactions energy: -328.096 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.067 local terms energy: -164.063573 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.253 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -481.642429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791222 (E_RNA) where: Base-Base interactions energy: -322.041 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.847 local terms energy: -159.903540 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -457.870515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.870515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042673 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.673 local terms energy: -159.312363 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -38.785 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -432.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.181260 (E_RNA) where: Base-Base interactions energy: -285.828 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.245 local terms energy: -147.108175 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -426.241035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.487461 (E_RNA) where: Base-Base interactions energy: -286.606 where: short stacking energy: -132.249 Base-Backbone interact. energy: -2.287 local terms energy: -137.594325 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -389.465347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.465347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.957336 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.663 local terms energy: -134.153044 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -27.847 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -404.840908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.840908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166342 (E_RNA) where: Base-Base interactions energy: -270.426 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.654 local terms energy: -134.086904 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.895 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -377.868152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.777678 (E_RNA) where: Base-Base interactions energy: -250.645 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.232 local terms energy: -127.900394 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -380.263764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579885 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.182 local terms energy: -125.784949 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -36.651 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: 176 Temperature: 1.350000 Total energy: -297.199940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.199940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.868760 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -81.149 Base-Backbone interact. energy: -1.361 local terms energy: -92.340072 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -482.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574754 (E_RNA) where: Base-Base interactions energy: -319.945 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.869 local terms energy: -163.498219 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.130 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -474.082697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.082697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.240868 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.334 local terms energy: -151.696929 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -45.453 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -460.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976844 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.065 local terms energy: -153.314880 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -441.228595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.228595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.512386 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.300 local terms energy: -139.943641 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -425.962553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.962553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.847037 (E_RNA) where: Base-Base interactions energy: -292.027 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.391 local terms energy: -137.429204 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -406.936880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.936880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207517 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.168 local terms energy: -141.282204 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -34.206 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -359.802407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.642082 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -95.451 Base-Backbone interact. energy: 0.516 local terms energy: -117.720056 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -370.474776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.306020 (E_RNA) where: Base-Base interactions energy: -237.662 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.209 local terms energy: -133.434930 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -30.159 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -345.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.283251 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.473 local terms energy: -106.474536 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.926 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -351.715508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.715508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992357 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.408 local terms energy: -115.855447 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -23.156 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: 178 Temperature: 0.900000 Total energy: -487.404431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629655 (E_RNA) where: Base-Base interactions energy: -334.201 where: short stacking energy: -145.733 Base-Backbone interact. energy: 0.861 local terms energy: -154.289551 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -42.843 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: 178 Temperature: 0.950000 Total energy: -467.576588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.576588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752129 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -133.060 Base-Backbone interact. energy: -1.836 local terms energy: -161.392302 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -43.380 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -459.861257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.861257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.155216 (E_RNA) where: Base-Base interactions energy: -306.588 where: short stacking energy: -131.253 Base-Backbone interact. energy: -1.213 local terms energy: -152.354162 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -432.289217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547179 (E_RNA) where: Base-Base interactions energy: -290.453 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.335 local terms energy: -141.759015 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -419.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.077617 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.162 local terms energy: -148.761339 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -417.684634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.183210 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.099 local terms energy: -138.847679 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.894 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -391.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963883 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.432 local terms energy: -140.833366 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -374.091811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.091811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.284130 (E_RNA) where: Base-Base interactions energy: -241.060 where: short stacking energy: -99.981 Base-Backbone interact. energy: -1.091 local terms energy: -132.132812 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -27.273 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -361.494486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.494486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.042045 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.321 local terms energy: -132.129677 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -30.692 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -348.365299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.365299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.332519 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.598 local terms energy: -104.719562 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -491.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306302 (E_RNA) where: Base-Base interactions energy: -321.008 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.725 local terms energy: -169.573946 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.451 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -467.536835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005471 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.430 local terms energy: -156.881619 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -42.483 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -465.798913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725253 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -135.731 Base-Backbone interact. energy: -1.459 local terms energy: -166.335303 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -412.520889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.520889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.655127 (E_RNA) where: Base-Base interactions energy: -275.558 where: short stacking energy: -120.271 Base-Backbone interact. energy: 0.289 local terms energy: -137.386473 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -31.597 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -406.296187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.688386 (E_RNA) where: Base-Base interactions energy: -271.079 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.920 local terms energy: -134.689467 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.206 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -406.326399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.326399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.599103 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -117.422 Base-Backbone interact. energy: 0.198 local terms energy: -140.917976 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -379.946252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.946252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.671936 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -101.398 Base-Backbone interact. energy: -1.019 local terms energy: -130.178195 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -24.320 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -370.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.473809 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.873 local terms energy: -126.679000 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -372.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.382865 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.336 local terms energy: -127.125726 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -367.934660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.943144 (E_RNA) where: Base-Base interactions energy: -240.331 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.201 local terms energy: -127.410828 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -499.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.687364 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.460 local terms energy: -163.305573 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -479.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996212 (E_RNA) where: Base-Base interactions energy: -314.076 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.154 local terms energy: -165.765801 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -456.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.699307 (E_RNA) where: Base-Base interactions energy: -310.287 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.144 local terms energy: -146.268873 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -40.972 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -425.115258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.115258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.449222 (E_RNA) where: Base-Base interactions energy: -284.460 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.118 local terms energy: -140.871255 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -428.420302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.420302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.666429 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.087 local terms energy: -146.636235 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -388.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899072 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -110.673 Base-Backbone interact. energy: -1.836 local terms energy: -129.546806 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -28.618 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -380.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.593890 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.309 local terms energy: -131.591501 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -384.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.536395 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.158 local terms energy: -137.353259 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -362.366150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.366150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574326 (E_RNA) where: Base-Base interactions energy: -244.430 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.101 local terms energy: -118.043830 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -31.361 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: 180 Temperature: 1.350000 Total energy: -351.668644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.668644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059543 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.392 local terms energy: -121.793408 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -487.549220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.625823 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.013 local terms energy: -159.272965 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.516 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -475.250852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.250852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496431 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.703 local terms energy: -147.401508 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -41.296 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -453.070487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.070487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.745739 (E_RNA) where: Base-Base interactions energy: -293.907 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.014 local terms energy: -159.825147 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -432.760443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.341554 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -117.377 Base-Backbone interact. energy: -1.190 local terms energy: -153.290295 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -33.784 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -439.113240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.113240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.409503 (E_RNA) where: Base-Base interactions energy: -292.523 where: short stacking energy: -128.874 Base-Backbone interact. energy: 1.772 local terms energy: -148.659455 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.833 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -397.272794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.272794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798489 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.648 local terms energy: -127.622910 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -402.527620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.114878 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -122.546 Base-Backbone interact. energy: 0.210 local terms energy: -132.053879 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -371.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790225 (E_RNA) where: Base-Base interactions energy: -244.981 where: short stacking energy: -100.373 Base-Backbone interact. energy: -1.582 local terms energy: -126.226363 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -350.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640417 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -97.935 Base-Backbone interact. energy: 0.159 local terms energy: -127.587356 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -352.799309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868214 (E_RNA) where: Base-Base interactions energy: -234.348 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.034 local terms energy: -118.486716 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -503.098040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.098040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309536 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.013 local terms energy: -176.819412 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.970 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: 182 Temperature: 0.950000 Total energy: -487.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143779 (E_RNA) where: Base-Base interactions energy: -321.989 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.005 local terms energy: -166.149577 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.740 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -453.987391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.987391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.294256 (E_RNA) where: Base-Base interactions energy: -303.868 where: short stacking energy: -134.249 Base-Backbone interact. energy: 0.243 local terms energy: -150.668889 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -37.765 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -433.163312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.163312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.301797 (E_RNA) where: Base-Base interactions energy: -288.719 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.120 local terms energy: -144.463553 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -425.700031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.011798 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.044 local terms energy: -146.587109 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.554 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: 182 Temperature: 1.150000 Total energy: -411.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.321287 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -121.668 Base-Backbone interact. energy: 1.011 local terms energy: -133.770159 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -36.440 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -392.573471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.573471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915830 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.099 local terms energy: -130.051212 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -31.276 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -377.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.360210 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.315 local terms energy: -128.795339 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -32.688 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -357.813070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.813070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.633576 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -109.504 Base-Backbone interact. energy: 1.029 local terms energy: -121.570732 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -332.135389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.135389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.458982 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -85.683 Base-Backbone interact. energy: -2.691 local terms energy: -111.470668 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -488.018199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002072 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.153 local terms energy: -161.175126 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -451.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664183 (E_RNA) where: Base-Base interactions energy: -308.937 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.072 local terms energy: -142.655565 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -33.123 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: 183 Temperature: 1.000000 Total energy: -461.204023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.204023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408185 (E_RNA) where: Base-Base interactions energy: -302.504 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.483 local terms energy: -158.421311 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.371 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: 183 Temperature: 1.050000 Total energy: -442.549132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.549132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753962 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.174 local terms energy: -143.638688 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -43.907 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -432.277774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.277774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.525210 (E_RNA) where: Base-Base interactions energy: -282.116 where: short stacking energy: -115.984 Base-Backbone interact. energy: 0.226 local terms energy: -150.635413 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.463 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -405.042674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.619336 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.211 local terms energy: -136.152751 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -403.221574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311877 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -111.686 Base-Backbone interact. energy: 0.105 local terms energy: -137.915125 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.512 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -381.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675014 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.854 local terms energy: -127.497415 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -27.295 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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -360.446254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.446254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.246005 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -101.938 Base-Backbone interact. energy: -0.162 local terms energy: -122.841858 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -337.386786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.725161 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.029 local terms energy: -124.510825 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -28.116 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: 184 Temperature: 0.900000 Total energy: -488.536456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.676206 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -145.679 Base-Backbone interact. energy: 0.457 local terms energy: -165.840800 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -47.933 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -447.978053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.978053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.103096 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.250 local terms energy: -148.706908 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -39.291 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -468.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.127874 (E_RNA) where: Base-Base interactions energy: -304.041 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.386 local terms energy: -164.701114 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -444.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.515884 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.333 local terms energy: -149.070322 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -42.288 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -409.846253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.846253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664634 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -111.707 Base-Backbone interact. energy: -1.383 local terms energy: -136.672066 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -385.559364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.559364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.953998 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.935 local terms energy: -120.052517 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.931 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: 184 Temperature: 1.200000 Total energy: -376.276108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.276108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634364 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.322 local terms energy: -120.577506 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -34.189 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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -362.276165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.730346 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -107.475 Base-Backbone interact. energy: 0.853 local terms energy: -120.860296 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -33.257 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -338.049953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.238723 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.377 local terms energy: -113.858677 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -346.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830117 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -100.090 Base-Backbone interact. energy: -2.117 local terms energy: -109.559487 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -494.616200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.616200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854700 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.309 local terms energy: -163.949965 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.617 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -471.830582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.830582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969731 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -137.733 Base-Backbone interact. energy: 0.809 local terms energy: -150.919072 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -43.136 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -448.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.340217 (E_RNA) where: Base-Base interactions energy: -290.498 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.772 local terms energy: -157.069543 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.677 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: 185 Temperature: 1.050000 Total energy: -429.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743676 (E_RNA) where: Base-Base interactions energy: -279.005 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.287 local terms energy: -150.451106 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -42.379 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -420.721410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.864294 (E_RNA) where: Base-Base interactions energy: -275.816 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.306 local terms energy: -144.742714 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -35.573 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -402.789484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.789484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706158 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -105.916 Base-Backbone interact. energy: -1.109 local terms energy: -141.563662 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -402.400235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.400235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316660 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.647 local terms energy: -139.016485 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -405.622249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.622249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.786421 (E_RNA) where: Base-Base interactions energy: -274.754 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.145 local terms energy: -130.887460 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -365.648026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.003572 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.930 local terms energy: -113.335887 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -363.081298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.081298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.255314 (E_RNA) where: Base-Base interactions energy: -244.987 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.910 local terms energy: -117.358465 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -495.907579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.907579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040471 (E_RNA) where: Base-Base interactions energy: -332.477 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.068 local terms energy: -163.495266 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.668 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: 186 Temperature: 0.950000 Total energy: -471.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569394 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -139.936 Base-Backbone interact. energy: 0.179 local terms energy: -152.771792 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -444.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966666 (E_RNA) where: Base-Base interactions energy: -301.761 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.029 local terms energy: -143.177119 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -36.513 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -441.572558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.572558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.364914 (E_RNA) where: Base-Base interactions energy: -301.276 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.153 local terms energy: -140.935615 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -409.723773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.237654 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.616 local terms energy: -132.506890 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -37.415 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -414.310604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.310604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784249 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.643 local terms energy: -138.491591 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -413.470005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.470005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.700965 (E_RNA) where: Base-Base interactions energy: -269.777 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.287 local terms energy: -143.636460 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -371.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.624543 (E_RNA) where: Base-Base interactions energy: -239.020 where: short stacking energy: -96.544 Base-Backbone interact. energy: 1.446 local terms energy: -134.050959 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.761 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -377.723838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.723838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114571 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.367 local terms energy: -130.561210 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -354.820104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.820104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.154466 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -97.265 Base-Backbone interact. energy: -1.264 local terms energy: -120.557863 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.351 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -493.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165364 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.104 local terms energy: -174.695974 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -489.246673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.246673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459280 (E_RNA) where: Base-Base interactions energy: -320.371 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.018 local terms energy: -169.069636 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -46.045 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -452.510673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.510673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.592088 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -127.654 Base-Backbone interact. energy: 1.029 local terms energy: -162.938388 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -37.218 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: 187 Temperature: 1.050000 Total energy: -460.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.379417 (E_RNA) where: Base-Base interactions energy: -319.496 where: short stacking energy: -143.531 Base-Backbone interact. energy: -1.051 local terms energy: -139.832693 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -388.424864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.424864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.974797 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.329 local terms energy: -128.091894 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -409.495495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.495495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.796711 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.156 local terms energy: -141.382625 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -39.960 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: 187 Temperature: 1.200000 Total energy: -393.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.524751 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.283 local terms energy: -126.433184 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -32.720 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -376.286259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.286259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665107 (E_RNA) where: Base-Base interactions energy: -246.399 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.627 local terms energy: -129.639297 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -367.298359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998751 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -115.816 Base-Backbone interact. energy: 0.054 local terms energy: -108.486085 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.834 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -357.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680996 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -101.612 Base-Backbone interact. energy: 0.924 local terms energy: -132.303061 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -494.574472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.675886 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.410 local terms energy: -163.238959 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -46.532 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -495.648059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.648059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898041 (E_RNA) where: Base-Base interactions energy: -337.876 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.334 local terms energy: -157.687537 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.290 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -458.783150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.783150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482862 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -137.648 Base-Backbone interact. energy: -1.967 local terms energy: -152.612469 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -430.706330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.706330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983500 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.331 local terms energy: -141.891373 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -412.193414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.193414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.058818 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -117.265 Base-Backbone interact. energy: -1.118 local terms energy: -137.547479 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -31.527 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -423.785792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.785792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.889726 (E_RNA) where: Base-Base interactions energy: -302.936 where: short stacking energy: -122.386 Base-Backbone interact. energy: 0.964 local terms energy: -121.917120 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -368.163300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994020 (E_RNA) where: Base-Base interactions energy: -246.069 where: short stacking energy: -103.685 Base-Backbone interact. energy: 0.739 local terms energy: -123.663982 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -29.832 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -379.421138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.421138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501607 (E_RNA) where: Base-Base interactions energy: -254.103 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.116 local terms energy: -125.282715 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -359.001087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.547152 (E_RNA) where: Base-Base interactions energy: -224.815 where: short stacking energy: -105.004 Base-Backbone interact. energy: -1.788 local terms energy: -133.943815 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -348.848707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.848707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472019 (E_RNA) where: Base-Base interactions energy: -221.407 where: short stacking energy: -102.952 Base-Backbone interact. energy: 1.169 local terms energy: -129.234222 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -30.387 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -492.250546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.626471 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.731 local terms energy: -158.691742 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -494.555786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.555786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.617384 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.035 local terms energy: -154.697784 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -459.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739995 (E_RNA) where: Base-Base interactions energy: -301.090 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.605 local terms energy: -158.044445 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -415.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.450651 (E_RNA) where: Base-Base interactions energy: -272.454 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.806 local terms energy: -142.189986 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -402.714718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.714718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.807286 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -98.161 Base-Backbone interact. energy: 1.254 local terms energy: -137.935104 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -28.875 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -382.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.158787 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.425 local terms energy: -133.837140 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -378.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.491132 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.341 local terms energy: -131.188300 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -366.515639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866147 (E_RNA) where: Base-Base interactions energy: -242.234 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.048 local terms energy: -124.584793 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.693 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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -342.434339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.434339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950802 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.252 local terms energy: -121.759020 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -337.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.329368 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.248 local terms energy: -107.645156 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -26.585 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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -486.350928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.740896 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.216 local terms energy: -168.474764 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -480.030334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.198296 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.112 local terms energy: -158.085714 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -44.756 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: 190 Temperature: 1.000000 Total energy: -456.598632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.598632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764555 (E_RNA) where: Base-Base interactions energy: -299.921 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.182 local terms energy: -156.661513 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -44.839 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -428.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.000780 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.163 local terms energy: -145.027129 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -399.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.934507 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.565 local terms energy: -136.679695 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -408.612285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.612285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.353648 (E_RNA) where: Base-Base interactions energy: -271.241 where: short stacking energy: -107.265 Base-Backbone interact. energy: -1.012 local terms energy: -137.100527 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -418.914112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.914112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.408339 (E_RNA) where: Base-Base interactions energy: -272.317 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.328 local terms energy: -146.763835 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -34.167 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -364.381430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.381430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.841761 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.571 local terms energy: -121.548463 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -355.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.827478 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.593 local terms energy: -125.049349 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -358.901304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.623315 (E_RNA) where: Base-Base interactions energy: -244.893 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.180 local terms energy: -114.550469 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -488.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262125 (E_RNA) where: Base-Base interactions energy: -318.089 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.030 local terms energy: -170.142676 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.885 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -481.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264771 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.074 local terms energy: -159.151770 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -470.105903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.382873 (E_RNA) where: Base-Base interactions energy: -324.442 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.155 local terms energy: -145.785694 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -44.456 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -428.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.046078 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.302 local terms energy: -135.511756 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -435.567923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713510 (E_RNA) where: Base-Base interactions energy: -293.164 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.110 local terms energy: -144.439651 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -413.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.442784 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -119.075 Base-Backbone interact. energy: 0.522 local terms energy: -140.493384 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -38.348 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -386.324929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673244 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.443 local terms energy: -136.386342 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -358.086033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.124654 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.060 local terms energy: -124.984184 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -362.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.671323 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.243 local terms energy: -133.129236 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -360.447351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.447351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.974765 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.330 local terms energy: -119.421410 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -484.203862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441571 (E_RNA) where: Base-Base interactions energy: -328.600 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.152 local terms energy: -155.689813 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -478.627202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.627202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.921305 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.008 local terms energy: -161.213616 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -51.186 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -482.258276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371270 (E_RNA) where: Base-Base interactions energy: -330.575 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.769 local terms energy: -152.565421 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.280 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -465.200074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.592307 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.081 local terms energy: -160.811557 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.147 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -440.335920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.961846 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.175 local terms energy: -151.716904 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -413.693968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.910761 (E_RNA) where: Base-Base interactions energy: -286.406 where: short stacking energy: -126.438 Base-Backbone interact. energy: 0.441 local terms energy: -127.946382 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.454 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -383.996272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.996272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116491 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.352 local terms energy: -128.933706 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -30.845 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -375.346028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721096 (E_RNA) where: Base-Base interactions energy: -246.002 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.424 local terms energy: -129.295112 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -34.313 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: 192 Temperature: 1.300000 Total energy: -366.678223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.120189 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -109.697 Base-Backbone interact. energy: 0.386 local terms energy: -125.502883 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -337.986490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.049856 (E_RNA) where: Base-Base interactions energy: -217.693 where: short stacking energy: -101.608 Base-Backbone interact. energy: -0.576 local terms energy: -123.780993 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 4.063 (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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -488.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306643 (E_RNA) where: Base-Base interactions energy: -320.142 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.320 local terms energy: -168.844700 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.193 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -472.784153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.203122 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -142.918 Base-Backbone interact. energy: 0.719 local terms energy: -156.102624 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -476.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156516 (E_RNA) where: Base-Base interactions energy: -320.680 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.633 local terms energy: -155.844038 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.585 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -452.797474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887098 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.277 local terms energy: -144.001677 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.329 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -415.743276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.743276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.139880 (E_RNA) where: Base-Base interactions energy: -266.031 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.839 local terms energy: -150.270265 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -388.154177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.614819 (E_RNA) where: Base-Base interactions energy: -250.921 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.420 local terms energy: -137.273699 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.073 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -394.439809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632339 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.244 local terms energy: -134.766752 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -372.404137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.404137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896311 (E_RNA) where: Base-Base interactions energy: -250.972 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.876 local terms energy: -121.048166 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -34.996 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -354.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930442 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.069 local terms energy: -113.586669 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -338.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959335 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -109.174 Base-Backbone interact. energy: 2.194 local terms energy: -103.135553 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -483.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832107 (E_RNA) where: Base-Base interactions energy: -321.394 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.268 local terms energy: -162.170491 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -41.395 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -486.396583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244271 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.135 local terms energy: -158.284915 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -42.720 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -466.111347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.280318 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.541 local terms energy: -154.034791 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -43.456 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -437.760841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.760841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.079806 (E_RNA) where: Base-Base interactions energy: -284.124 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.353 local terms energy: -153.602409 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -37.559 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -434.502928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.502928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.583612 (E_RNA) where: Base-Base interactions energy: -305.155 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.327 local terms energy: -129.102427 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.805 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: 194 Temperature: 1.150000 Total energy: -386.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610411 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.087 local terms energy: -138.306703 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -33.315 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -386.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814366 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.129 local terms energy: -127.827383 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -384.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849601 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -114.445 Base-Backbone interact. energy: 0.506 local terms energy: -126.799386 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -33.480 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -339.907503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.907503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464751 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.558 local terms energy: -108.817160 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -30.504 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -355.307815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.307815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.821109 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -105.340 Base-Backbone interact. energy: 0.087 local terms energy: -119.796788 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -486.702113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.702113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854724 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.045 local terms energy: -166.358484 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -42.555 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -487.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217927 (E_RNA) where: Base-Base interactions energy: -333.792 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.250 local terms energy: -154.176540 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -480.586805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897834 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.009 local terms energy: -153.665917 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -443.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750723 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.525 local terms energy: -152.924876 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -37.802 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -434.841427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.841427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249297 (E_RNA) where: Base-Base interactions energy: -292.278 where: short stacking energy: -128.358 Base-Backbone interact. energy: 0.626 local terms energy: -143.596899 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -405.616152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.498904 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -115.443 Base-Backbone interact. energy: 1.118 local terms energy: -139.619901 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -386.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436690 (E_RNA) where: Base-Base interactions energy: -254.245 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.588 local terms energy: -132.603622 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -35.308 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -365.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.801913 (E_RNA) where: Base-Base interactions energy: -241.948 where: short stacking energy: -108.995 Base-Backbone interact. energy: 1.922 local terms energy: -125.776039 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -30.102 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: 195 Temperature: 1.300000 Total energy: -354.990172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.990172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.590169 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -112.717 Base-Backbone interact. energy: -1.108 local terms energy: -110.976336 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -26.735 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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -331.684411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.808577 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -88.741 Base-Backbone interact. energy: -1.249 local terms energy: -123.278568 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -478.714580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.835091 (E_RNA) where: Base-Base interactions energy: -314.132 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.344 local terms energy: -164.358708 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -471.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069095 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.094 local terms energy: -148.469383 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -473.773454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867446 (E_RNA) where: Base-Base interactions energy: -313.941 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.352 local terms energy: -159.574787 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -43.522 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -447.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.634578 (E_RNA) where: Base-Base interactions energy: -296.159 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.416 local terms energy: -151.059415 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -399.725383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.957175 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.351 local terms energy: -140.061481 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -424.625874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.625874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280651 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -126.936 Base-Backbone interact. energy: -1.010 local terms energy: -137.825361 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -396.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.266078 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.311 local terms energy: -121.816475 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -34.407 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -376.436047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.537414 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.671 local terms energy: -124.149549 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -356.655169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.655169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.544318 (E_RNA) where: Base-Base interactions energy: -228.911 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.767 local terms energy: -127.866233 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -331.814071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.814071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.670697 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.620 local terms energy: -118.464104 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -486.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897097 (E_RNA) where: Base-Base interactions energy: -326.397 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.172 local terms energy: -160.327782 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.021 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -491.620655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.620655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791001 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.552 local terms energy: -164.209594 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -43.321 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -465.451426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659084 (E_RNA) where: Base-Base interactions energy: -311.401 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.176 local terms energy: -154.082606 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -410.308535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.308535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.644473 (E_RNA) where: Base-Base interactions energy: -267.333 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.684 local terms energy: -142.627405 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -37.591 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -407.941977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.941977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.099991 (E_RNA) where: Base-Base interactions energy: -283.244 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.038 local terms energy: -124.817430 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -36.361 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -410.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.839114 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.031 local terms energy: -139.154020 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -373.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602820 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -101.271 Base-Backbone interact. energy: 0.475 local terms energy: -137.685525 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -34.840 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -364.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562557 (E_RNA) where: Base-Base interactions energy: -247.145 where: short stacking energy: -99.076 Base-Backbone interact. energy: 0.202 local terms energy: -118.619572 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -369.798915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069040 (E_RNA) where: Base-Base interactions energy: -249.989 where: short stacking energy: -108.999 Base-Backbone interact. energy: -1.893 local terms energy: -118.186829 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -28.509 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -336.585174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153326 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -99.188 Base-Backbone interact. energy: -1.253 local terms energy: -107.927473 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.349 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: 198 Temperature: 0.900000 Total energy: -498.020401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215451 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.039 local terms energy: -174.759568 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -44.583 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -479.003556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.003556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214385 (E_RNA) where: Base-Base interactions energy: -322.057 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.080 local terms energy: -157.076789 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -42.570 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: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -462.515972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785633 (E_RNA) where: Base-Base interactions energy: -314.645 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.367 local terms energy: -147.772909 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -439.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.152506 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.320 local terms energy: -143.409850 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -417.255712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.255712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.448619 (E_RNA) where: Base-Base interactions energy: -282.995 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.996 local terms energy: -133.457416 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.546 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: 198 Temperature: 1.150000 Total energy: -408.430896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.430896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.862935 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.208 local terms energy: -142.572183 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.477 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -374.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.894027 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -105.316 Base-Backbone interact. energy: -0.523 local terms energy: -122.159922 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -375.351368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.351368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109409 (E_RNA) where: Base-Base interactions energy: -246.403 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.037 local terms energy: -129.669250 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -358.879194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.793023 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.055 local terms energy: -120.747081 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -349.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585762 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -105.821 Base-Backbone interact. energy: 0.496 local terms energy: -110.431086 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -490.078795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505592 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.901 local terms energy: -159.102917 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -44.131 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -479.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.831600 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.098 local terms energy: -163.513048 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -43.460 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -468.433707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.433707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.772118 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.071 local terms energy: -155.279030 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -46.637 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -440.602566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.602566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.242772 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -129.944 Base-Backbone interact. energy: 0.002 local terms energy: -142.076867 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -403.758515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.861285 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.634 local terms energy: -129.924805 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -378.410253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.410253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.958890 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.207 local terms energy: -122.263429 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -392.718955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.718955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.313058 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -112.830 Base-Backbone interact. energy: 0.365 local terms energy: -145.734811 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.445 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -371.373360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.373360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115050 (E_RNA) where: Base-Base interactions energy: -254.013 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.104 local terms energy: -117.997794 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -361.744338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.744338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.406736 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.447 local terms energy: -128.466920 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -342.106165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.106165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563748 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.318 local terms energy: -122.204320 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -481.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027486 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -149.921 Base-Backbone interact. energy: -1.619 local terms energy: -159.319204 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -479.633553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.633553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465039 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.020 local terms energy: -164.345391 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -466.120445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.120445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368864 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.700 local terms energy: -161.535731 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.464 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -445.204517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.204517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.345266 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -130.456 Base-Backbone interact. energy: 0.241 local terms energy: -146.076119 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -42.747 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -402.992303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.992303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.405036 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.208 local terms energy: -141.077219 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -422.971453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.971453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161358 (E_RNA) where: Base-Base interactions energy: -288.189 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.277 local terms energy: -134.695335 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -42.291 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -385.756225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.092523 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -106.967 Base-Backbone interact. energy: 1.437 local terms energy: -128.378404 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -33.097 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -385.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673139 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -110.542 Base-Backbone interact. energy: 1.321 local terms energy: -127.402806 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -30.815 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -349.270908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.270908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509167 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -98.747 Base-Backbone interact. energy: 1.661 local terms energy: -116.698432 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -351.220457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790907 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.098 local terms energy: -119.943430 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.688 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -471.653112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.653112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.079190 (E_RNA) where: Base-Base interactions energy: -314.819 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.143 local terms energy: -157.117253 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -486.803760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.803760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948078 (E_RNA) where: Base-Base interactions energy: -315.878 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.055 local terms energy: -171.015130 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -46.742 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -430.216739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629683 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.653 local terms energy: -129.625362 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -475.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.000477 (E_RNA) where: Base-Base interactions energy: -322.853 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.242 local terms energy: -152.905882 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -411.841318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.127772 (E_RNA) where: Base-Base interactions energy: -279.572 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.381 local terms energy: -132.174006 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -422.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.976274 (E_RNA) where: Base-Base interactions energy: -274.392 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.032 local terms energy: -148.552671 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -378.717237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.717237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373487 (E_RNA) where: Base-Base interactions energy: -257.131 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.163 local terms energy: -122.079463 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -25.973 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -377.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311137 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -109.766 Base-Backbone interact. energy: -1.854 local terms energy: -121.657483 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -360.098171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697535 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.445 local terms energy: -126.439296 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -360.048124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.048124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285145 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.006 local terms energy: -115.691206 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -27.852 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -487.645417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941590 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -136.047 Base-Backbone interact. energy: 1.198 local terms energy: -162.503709 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.792 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -483.311997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.486861 (E_RNA) where: Base-Base interactions energy: -311.668 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.011 local terms energy: -171.807252 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -470.238847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.238847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.689938 (E_RNA) where: Base-Base interactions energy: -314.494 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.142 local terms energy: -156.053265 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -42.413 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -436.627683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.627683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783689 (E_RNA) where: Base-Base interactions energy: -283.457 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.449 local terms energy: -152.878294 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.852 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -414.374390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.731191 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.277 local terms energy: -159.498915 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -37.476 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -430.071926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783188 (E_RNA) where: Base-Base interactions energy: -288.090 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.520 local terms energy: -142.173108 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -390.464058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.464058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039710 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.667 local terms energy: -131.706526 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -34.988 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -362.654835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.382249 (E_RNA) where: Base-Base interactions energy: -242.725 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.188 local terms energy: -120.469104 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -28.057 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: 202 Temperature: 1.300000 Total energy: -349.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.105190 (E_RNA) where: Base-Base interactions energy: -222.605 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.165 local terms energy: -127.334640 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -343.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.688115 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.982 local terms energy: -106.589491 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -482.343767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.343767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.661946 (E_RNA) where: Base-Base interactions energy: -309.377 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.365 local terms energy: -172.919638 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -467.798445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.798445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072561 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -141.653 Base-Backbone interact. energy: 0.748 local terms energy: -156.015812 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -472.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228203 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.549 local terms energy: -148.357674 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -44.860 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -448.610162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.104887 (E_RNA) where: Base-Base interactions energy: -291.347 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.824 local terms energy: -156.933260 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -409.679013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.679013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933883 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.744 local terms energy: -153.930691 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -35.031 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -394.114119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.114119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876997 (E_RNA) where: Base-Base interactions energy: -257.274 where: short stacking energy: -113.076 Base-Backbone interact. energy: -1.555 local terms energy: -136.048029 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -384.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975070 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.306 local terms energy: -138.167595 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.900 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -342.835682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.828883 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -100.685 Base-Backbone interact. energy: -0.968 local terms energy: -109.485768 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -339.853285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.853285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.480029 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -98.090 Base-Backbone interact. energy: -0.431 local terms energy: -116.879754 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -26.567 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -350.447143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027345 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.331 local terms energy: -122.881090 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -482.521174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094456 (E_RNA) where: Base-Base interactions energy: -321.699 where: short stacking energy: -135.864 Base-Backbone interact. energy: -1.046 local terms energy: -160.349311 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -444.631342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.631342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.674305 (E_RNA) where: Base-Base interactions energy: -291.430 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.623 local terms energy: -153.620682 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -476.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.328625 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.135 local terms energy: -144.784203 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -37.961 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -425.990023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.990023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186608 (E_RNA) where: Base-Base interactions energy: -284.682 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.240 local terms energy: -141.263880 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.997 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -423.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.528515 (E_RNA) where: Base-Base interactions energy: -276.876 where: short stacking energy: -130.825 Base-Backbone interact. energy: 3.555 local terms energy: -150.208030 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.114 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -409.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.764007 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -107.541 Base-Backbone interact. energy: -0.940 local terms energy: -144.342206 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -388.676483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.941098 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.152 local terms energy: -130.927532 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -30.586 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: 204 Temperature: 1.250000 Total energy: -371.166051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645934 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -106.597 Base-Backbone interact. energy: -0.031 local terms energy: -135.848418 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -31.706 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -359.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005990 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.466 local terms energy: -122.044505 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 4.641 (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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -347.876229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.876229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288872 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.825 local terms energy: -129.371950 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -23.443 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -480.444147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.071613 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.154 local terms energy: -145.435201 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -474.448878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.448878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573742 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.135 local terms energy: -152.998769 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -42.600 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: 205 Temperature: 1.000000 Total energy: -434.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.344575 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -120.242 Base-Backbone interact. energy: -1.160 local terms energy: -144.036060 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -37.547 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -411.802062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.802062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.825685 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.036 local terms energy: -148.328412 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -35.725 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -391.725376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001503 (E_RNA) where: Base-Base interactions energy: -256.857 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.473 local terms energy: -134.671464 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -26.750 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -416.835034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.835034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.284520 (E_RNA) where: Base-Base interactions energy: -276.168 where: short stacking energy: -122.818 Base-Backbone interact. energy: 0.071 local terms energy: -141.186659 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -395.615284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717139 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.194 local terms energy: -151.033818 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -34.962 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -360.577554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.577554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109005 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -90.496 Base-Backbone interact. energy: 3.692 local terms energy: -121.535661 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -362.216404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469842 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.395 local terms energy: -117.566944 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -23.297 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -360.423463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.423463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.141383 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.874 local terms energy: -128.584568 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -25.866 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -490.893008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.163423 (E_RNA) where: Base-Base interactions energy: -322.925 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.119 local terms energy: -168.119435 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -473.252459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.252459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512649 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -147.181 Base-Backbone interact. energy: -1.027 local terms energy: -149.860422 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -43.095 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -465.525663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.525663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616277 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.007 local terms energy: -158.653379 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -44.164 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -405.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.105098 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.712 local terms energy: -135.333909 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -396.033417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.385985 (E_RNA) where: Base-Base interactions energy: -266.254 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.311 local terms energy: -129.821865 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -399.671247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.427603 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.132 local terms energy: -131.430104 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -379.357991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.357991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.011585 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.498 local terms energy: -133.093489 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -375.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804784 (E_RNA) where: Base-Base interactions energy: -247.236 where: short stacking energy: -106.427 Base-Backbone interact. energy: -0.465 local terms energy: -128.103323 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -30.566 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -330.301033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.540156 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -97.522 Base-Backbone interact. energy: 0.016 local terms energy: -120.849259 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 3.239 (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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -363.321780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.321780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.209596 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.206 local terms energy: -125.861447 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -498.087350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433810 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.179 local terms energy: -146.198588 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -461.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.741227 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.555 local terms energy: -149.773167 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.271 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -456.811335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.811335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648026 (E_RNA) where: Base-Base interactions energy: -310.374 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.208 local terms energy: -147.065618 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -443.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.146941 (E_RNA) where: Base-Base interactions energy: -303.056 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.282 local terms energy: -140.809310 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -414.657515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.657515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.239143 (E_RNA) where: Base-Base interactions energy: -277.252 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.016 local terms energy: -137.971101 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -395.423530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.423530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014405 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.668 local terms energy: -129.895341 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -380.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.107552 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.398 local terms energy: -136.636427 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -30.650 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -362.494765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.694879 (E_RNA) where: Base-Base interactions energy: -232.859 where: short stacking energy: -99.163 Base-Backbone interact. energy: 0.341 local terms energy: -131.176836 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -333.104783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885223 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.406 local terms energy: -122.354883 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -27.048 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -349.177920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.177920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.997526 (E_RNA) where: Base-Base interactions energy: -230.772 where: short stacking energy: -94.529 Base-Backbone interact. energy: -1.255 local terms energy: -117.970053 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -490.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248904 (E_RNA) where: Base-Base interactions energy: -328.978 where: short stacking energy: -149.405 Base-Backbone interact. energy: -1.147 local terms energy: -160.124124 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -462.998752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.175052 (E_RNA) where: Base-Base interactions energy: -313.343 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.204 local terms energy: -149.627790 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.752 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -446.447835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.583315 (E_RNA) where: Base-Base interactions energy: -291.974 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.265 local terms energy: -154.344009 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -443.449118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.449118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553605 (E_RNA) where: Base-Base interactions energy: -287.419 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.442 local terms energy: -155.692497 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -408.812324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.812324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042000 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -125.758 Base-Backbone interact. energy: 1.320 local terms energy: -138.785120 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -34.914 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -406.290255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.748011 (E_RNA) where: Base-Base interactions energy: -275.235 where: short stacking energy: -121.546 Base-Backbone interact. energy: -1.144 local terms energy: -130.368726 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.255 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -382.424624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518883 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.591 local terms energy: -125.512033 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -30.719 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -362.728791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.728791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.098688 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.493 local terms energy: -122.287169 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -28.895 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -362.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459033 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.437 local terms energy: -112.733453 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -24.209 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: 208 Temperature: 1.350000 Total energy: -339.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548523 (E_RNA) where: Base-Base interactions energy: -215.253 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.285 local terms energy: -124.010919 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -23.835 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -489.773548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.252528 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -142.262 Base-Backbone interact. energy: 0.755 local terms energy: -151.684607 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -467.689737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.689737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.746470 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.133 local terms energy: -162.417981 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.436 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -467.775028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.775028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188688 (E_RNA) where: Base-Base interactions energy: -318.351 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.625 local terms energy: -149.212862 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.192 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -457.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.428077 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.127 local terms energy: -153.741285 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -415.628254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.905332 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -117.265 Base-Backbone interact. energy: -0.403 local terms energy: -135.666381 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -34.935 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -395.073314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.597872 (E_RNA) where: Base-Base interactions energy: -254.343 where: short stacking energy: -114.868 Base-Backbone interact. energy: 0.668 local terms energy: -142.922360 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -386.034535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.034535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063649 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.209 local terms energy: -125.690889 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -380.205493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.205493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173599 (E_RNA) where: Base-Base interactions energy: -261.880 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.643 local terms energy: -120.650974 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -339.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.220833 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.328 local terms energy: -121.823464 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -20.137 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -321.305740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.305740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140640 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -93.686 Base-Backbone interact. energy: -1.819 local terms energy: -121.179440 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -490.059917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268443 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.205 local terms energy: -168.162924 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -42.991 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -495.693734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.308427 (E_RNA) where: Base-Base interactions energy: -327.301 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.830 local terms energy: -168.177140 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -459.663260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.009518 (E_RNA) where: Base-Base interactions energy: -306.372 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.279 local terms energy: -153.358756 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.104 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: 210 Temperature: 1.050000 Total energy: -436.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.795140 (E_RNA) where: Base-Base interactions energy: -283.012 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.419 local terms energy: -153.364424 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -37.301 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -426.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.294971 (E_RNA) where: Base-Base interactions energy: -289.927 where: short stacking energy: -123.182 Base-Backbone interact. energy: -1.962 local terms energy: -135.406240 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -387.999185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.615920 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -113.619 Base-Backbone interact. energy: -1.075 local terms energy: -134.955077 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.209 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -379.031321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.200221 (E_RNA) where: Base-Base interactions energy: -246.114 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.866 local terms energy: -132.220405 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -384.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.443376 (E_RNA) where: Base-Base interactions energy: -251.660 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.304 local terms energy: -133.479045 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -350.442043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.442043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.398976 (E_RNA) where: Base-Base interactions energy: -230.892 where: short stacking energy: -101.409 Base-Backbone interact. energy: 1.837 local terms energy: -122.344234 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -23.854 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -353.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238479 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -100.858 Base-Backbone interact. energy: -0.187 local terms energy: -116.919674 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -483.201651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373136 (E_RNA) where: Base-Base interactions energy: -316.254 where: short stacking energy: -144.464 Base-Backbone interact. energy: -1.406 local terms energy: -165.713534 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -43.683 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -484.081626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.601442 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.373 local terms energy: -161.096069 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -41.230 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -458.434041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.736774 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.539 local terms energy: -158.974835 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -41.982 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: 211 Temperature: 1.050000 Total energy: -457.921603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.244031 (E_RNA) where: Base-Base interactions energy: -313.926 where: short stacking energy: -119.971 Base-Backbone interact. energy: -1.402 local terms energy: -142.916089 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -417.641956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.641956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.008035 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.455 local terms energy: -153.627085 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -396.640591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.079563 (E_RNA) where: Base-Base interactions energy: -270.520 where: short stacking energy: -119.647 Base-Backbone interact. energy: 0.133 local terms energy: -126.692887 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.921 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: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -387.883672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982009 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.059 local terms energy: -133.951678 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -34.185 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -370.278376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.278376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.839302 (E_RNA) where: Base-Base interactions energy: -241.601 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.192 local terms energy: -129.046285 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -33.866 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -346.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.562139 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.042 local terms energy: -120.216558 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -22.607 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: 211 Temperature: 1.350000 Total energy: -352.944806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.512498 (E_RNA) where: Base-Base interactions energy: -247.747 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.642 local terms energy: -105.124056 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -25.015 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: 212 Temperature: 0.900000 Total energy: -487.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322418 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.020 local terms energy: -168.299330 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.578 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -473.540426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.540426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.039141 (E_RNA) where: Base-Base interactions energy: -309.334 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.039 local terms energy: -164.666761 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -467.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102577 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.665 local terms energy: -147.448985 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -44.346 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -440.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.152743 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.354 local terms energy: -153.523724 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -34.703 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -430.651857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.651857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.119849 (E_RNA) where: Base-Base interactions energy: -290.084 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.353 local terms energy: -146.683057 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -401.706181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.706181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.176073 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.431 local terms energy: -144.187080 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -33.744 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -383.818105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.476573 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.310 local terms energy: -129.656545 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -23.194 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -361.723922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958382 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.448 local terms energy: -119.255505 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -358.787753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.787753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.661660 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.756 local terms energy: -122.989714 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -317.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.384404 (E_RNA) where: Base-Base interactions energy: -214.519 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.234 local terms energy: -103.630718 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -490.731147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196738 (E_RNA) where: Base-Base interactions energy: -344.702 where: short stacking energy: -162.800 Base-Backbone interact. energy: 0.249 local terms energy: -146.743450 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -467.916324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.177036 (E_RNA) where: Base-Base interactions energy: -308.732 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.121 local terms energy: -159.324202 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -42.280 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: 213 Temperature: 1.000000 Total energy: -453.368774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.852142 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -127.512 Base-Backbone interact. energy: 3.743 local terms energy: -148.940904 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.146 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -418.134717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288844 (E_RNA) where: Base-Base interactions energy: -276.688 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.938 local terms energy: -140.662621 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.552 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -418.213651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.213651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.197306 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.440 local terms energy: -144.753673 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -405.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478410 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.443 local terms energy: -145.061588 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -36.572 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -391.992125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.992125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.780424 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.247 local terms energy: -130.472266 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -369.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613642 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.406 local terms energy: -130.023967 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -342.836898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.532900 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -93.648 Base-Backbone interact. energy: 0.665 local terms energy: -120.166167 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -26.229 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -339.399625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.399625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791850 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.375 local terms energy: -118.458943 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -477.872377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954712 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.591 local terms energy: -157.610741 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.646 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -472.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102110 (E_RNA) where: Base-Base interactions energy: -305.890 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.113 local terms energy: -167.098856 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -43.622 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: 214 Temperature: 1.000000 Total energy: -441.688122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.804641 (E_RNA) where: Base-Base interactions energy: -286.707 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.793 local terms energy: -155.891104 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -37.563 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -420.031567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.031567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.412866 (E_RNA) where: Base-Base interactions energy: -291.231 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.315 local terms energy: -128.866088 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -32.296 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -416.473431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.823548 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.868 local terms energy: -132.855066 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -374.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.432521 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -105.875 Base-Backbone interact. energy: 0.871 local terms energy: -134.321229 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.093 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -395.174592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.174592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.436087 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.034 local terms energy: -133.110286 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -32.849 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -375.604425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.604425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946049 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.818 local terms energy: -125.366486 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -346.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186026 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -103.373 Base-Backbone interact. energy: 0.093 local terms energy: -102.142795 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -337.420421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.420421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067346 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -92.544 Base-Backbone interact. energy: -0.414 local terms energy: -119.456117 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -489.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306441 (E_RNA) where: Base-Base interactions energy: -327.994 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.496 local terms energy: -161.816434 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -475.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.981132 (E_RNA) where: Base-Base interactions energy: -311.296 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.046 local terms energy: -164.639033 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -44.943 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -450.407037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.407037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.540355 (E_RNA) where: Base-Base interactions energy: -300.762 where: short stacking energy: -126.616 Base-Backbone interact. energy: -2.300 local terms energy: -147.478936 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -44.154 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: 215 Temperature: 1.050000 Total energy: -426.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.529625 (E_RNA) where: Base-Base interactions energy: -279.541 where: short stacking energy: -120.803 Base-Backbone interact. energy: -1.038 local terms energy: -145.950850 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -35.499 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: 215 Temperature: 1.100000 Total energy: -423.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.468849 (E_RNA) where: Base-Base interactions energy: -275.481 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.561 local terms energy: -148.426873 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -398.899860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.120089 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.679 local terms energy: -133.922815 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -376.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753276 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -105.592 Base-Backbone interact. energy: -2.201 local terms energy: -119.523387 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -25.502 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: 215 Temperature: 1.250000 Total energy: -370.773041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.346639 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.425 local terms energy: -133.100258 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -31.918 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -360.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534827 (E_RNA) where: Base-Base interactions energy: -248.710 where: short stacking energy: -107.764 Base-Backbone interact. energy: -1.028 local terms energy: -111.796906 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.276 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -347.648308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.258915 (E_RNA) where: Base-Base interactions energy: -227.646 where: short stacking energy: -106.514 Base-Backbone interact. energy: 0.158 local terms energy: -120.770757 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.431 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -481.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441012 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -144.409 Base-Backbone interact. energy: 1.428 local terms energy: -158.500040 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -44.447 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: 216 Temperature: 0.950000 Total energy: -470.168235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.290024 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.380 local terms energy: -145.166927 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -38.536 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -452.896461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.896461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.981306 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -124.645 Base-Backbone interact. energy: 2.202 local terms energy: -148.000216 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -42.156 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -442.375898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.375898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.742285 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -136.944 Base-Backbone interact. energy: -1.035 local terms energy: -148.465972 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -407.878488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391237 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.369 local terms energy: -147.040917 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -34.693 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -413.644559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.644559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.808853 (E_RNA) where: Base-Base interactions energy: -269.992 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.062 local terms energy: -143.754985 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -36.370 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -388.486689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.718675 (E_RNA) where: Base-Base interactions energy: -253.819 where: short stacking energy: -113.288 Base-Backbone interact. energy: 0.424 local terms energy: -136.323025 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -384.226970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.226970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.555700 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -108.195 Base-Backbone interact. energy: 0.697 local terms energy: -136.742080 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -35.185 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -329.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.616197 (E_RNA) where: Base-Base interactions energy: -227.148 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.534 local terms energy: -102.934653 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -346.558669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.180038 (E_RNA) where: Base-Base interactions energy: -225.676 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.116 local terms energy: -123.387865 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -488.874322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.874322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288856 (E_RNA) where: Base-Base interactions energy: -328.245 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.115 local terms energy: -160.928679 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -45.939 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -472.962951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.962951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.266637 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.350 local terms energy: -166.019879 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -43.978 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -461.268767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.268767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.877684 (E_RNA) where: Base-Base interactions energy: -301.721 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.666 local terms energy: -159.490586 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -39.094 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -431.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903599 (E_RNA) where: Base-Base interactions energy: -285.901 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.456 local terms energy: -145.546791 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -413.076575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.076575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.504362 (E_RNA) where: Base-Base interactions energy: -268.145 where: short stacking energy: -118.649 Base-Backbone interact. energy: -1.067 local terms energy: -144.293292 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -408.880269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.880269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.546746 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -114.479 Base-Backbone interact. energy: 0.564 local terms energy: -144.310961 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.412 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -411.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.650284 (E_RNA) where: Base-Base interactions energy: -276.980 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.099 local terms energy: -134.570727 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -351.094902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.094902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840595 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.093 local terms energy: -120.767825 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -333.387137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.387137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.615245 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -87.905 Base-Backbone interact. energy: -2.015 local terms energy: -116.021599 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -337.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.160228 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.552 local terms energy: -112.876927 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -23.980 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -480.775771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161094 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.215 local terms energy: -160.063621 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -40.522 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -476.392022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523307 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.668 local terms energy: -163.912935 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -450.556996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.294063 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.088 local terms energy: -156.799402 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -39.146 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -454.528125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807018 (E_RNA) where: Base-Base interactions energy: -309.075 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.180 local terms energy: -145.552687 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -41.231 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -442.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481258 (E_RNA) where: Base-Base interactions energy: -291.527 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.084 local terms energy: -151.038158 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.584 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -416.313569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.313569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.711144 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.109 local terms energy: -146.714047 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -396.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833841 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.474 local terms energy: -130.730806 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -32.372 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -371.180863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.180863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.805242 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.809 local terms energy: -125.235567 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -338.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924006 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.128 local terms energy: -106.572272 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -26.043 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -352.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.953249 (E_RNA) where: Base-Base interactions energy: -226.187 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.261 local terms energy: -126.505801 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -490.996733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.092240 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -154.052 Base-Backbone interact. energy: -1.626 local terms energy: -160.394237 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -44.100 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: 219 Temperature: 0.950000 Total energy: -474.370155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.370155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629794 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -143.045 Base-Backbone interact. energy: 0.097 local terms energy: -170.876824 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.934 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: 219 Temperature: 1.000000 Total energy: -440.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.592040 (E_RNA) where: Base-Base interactions energy: -288.758 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.708 local terms energy: -151.126164 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -33.619 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -455.477221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.477221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.795311 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.001 local terms energy: -143.062074 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.939 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -397.850180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.191093 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -114.786 Base-Backbone interact. energy: 1.206 local terms energy: -142.254095 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -411.672763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.672763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.208223 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -132.350 Base-Backbone interact. energy: 0.300 local terms energy: -138.020839 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -40.747 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: 219 Temperature: 1.200000 Total energy: -387.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715207 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.100 local terms energy: -126.577509 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -29.893 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -363.093375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.093375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372216 (E_RNA) where: Base-Base interactions energy: -251.399 where: short stacking energy: -102.951 Base-Backbone interact. energy: -1.057 local terms energy: -110.916629 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -29.461 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: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -365.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.321544 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.763 local terms energy: -133.259271 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -27.102 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -342.691913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.691913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.936237 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -95.137 Base-Backbone interact. energy: -2.162 local terms energy: -110.042248 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -488.726190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268145 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.462 local terms energy: -154.442860 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -447.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.959843 (E_RNA) where: Base-Base interactions energy: -288.996 where: short stacking energy: -131.229 Base-Backbone interact. energy: -0.797 local terms energy: -158.166825 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.021 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -461.694196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892969 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.018 local terms energy: -150.378684 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -42.192 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -433.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114331 (E_RNA) where: Base-Base interactions energy: -299.162 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.291 local terms energy: -134.661843 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -417.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.234615 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -109.783 Base-Backbone interact. energy: -1.401 local terms energy: -144.117166 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -397.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.681731 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -122.423 Base-Backbone interact. energy: -1.014 local terms energy: -142.474606 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -33.940 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -391.621587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.621587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.790659 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -111.592 Base-Backbone interact. energy: 0.003 local terms energy: -138.625645 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -396.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.847942 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.350 local terms energy: -135.194214 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -360.838305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.838305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945672 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.261 local terms energy: -122.002173 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -365.973137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552462 (E_RNA) where: Base-Base interactions energy: -241.279 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.502 local terms energy: -124.771093 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -30.748 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -485.101068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.101068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525318 (E_RNA) where: Base-Base interactions energy: -326.390 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.330 local terms energy: -158.806069 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -448.859416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.099954 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.249 local terms energy: -144.055355 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -40.062 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -449.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.575780 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.745 local terms energy: -156.597384 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -39.945 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -430.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.971026 (E_RNA) where: Base-Base interactions energy: -291.335 where: short stacking energy: -127.445 Base-Backbone interact. energy: 0.710 local terms energy: -140.346055 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.213 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -441.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.625687 (E_RNA) where: Base-Base interactions energy: -302.382 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.160 local terms energy: -139.083489 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -398.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.309363 (E_RNA) where: Base-Base interactions energy: -256.204 where: short stacking energy: -91.761 Base-Backbone interact. energy: -3.259 local terms energy: -139.846838 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.859 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -402.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.836964 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.909 local terms energy: -134.631647 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -32.533 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -374.686912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.036847 (E_RNA) where: Base-Base interactions energy: -254.975 where: short stacking energy: -105.549 Base-Backbone interact. energy: -0.509 local terms energy: -119.551899 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -347.112117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.112117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505255 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.591 local terms energy: -122.188268 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -28.141 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -344.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.031421 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -92.388 Base-Backbone interact. energy: 0.993 local terms energy: -117.523352 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -480.439915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.439915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919037 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.248 local terms energy: -168.378848 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -459.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037481 (E_RNA) where: Base-Base interactions energy: -308.534 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.111 local terms energy: -151.391912 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -46.314 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -450.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.008346 (E_RNA) where: Base-Base interactions energy: -298.200 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.404 local terms energy: -152.404964 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -36.992 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -430.762773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.762773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315273 (E_RNA) where: Base-Base interactions energy: -281.617 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.156 local terms energy: -149.542939 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -43.156 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -421.697865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.697865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.312383 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -126.612 Base-Backbone interact. energy: -1.824 local terms energy: -148.607322 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -427.228433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.384216 (E_RNA) where: Base-Base interactions energy: -272.395 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.297 local terms energy: -154.692894 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -37.923 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -387.834634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.834634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349200 (E_RNA) where: Base-Base interactions energy: -246.294 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.659 local terms energy: -142.396079 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -370.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476146 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -111.307 Base-Backbone interact. energy: 0.633 local terms energy: -126.302673 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -371.626696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.626696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.978317 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -111.321 Base-Backbone interact. energy: 0.922 local terms energy: -121.377887 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -27.034 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -336.279714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.279714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.677725 (E_RNA) where: Base-Base interactions energy: -224.412 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.188 local terms energy: -112.077943 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -23.645 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: 223 Temperature: 0.900000 Total energy: -478.190651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797150 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -143.256 Base-Backbone interact. energy: -1.245 local terms energy: -163.040918 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -454.363838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.699343 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.734 local terms energy: -148.848499 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -40.488 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: 223 Temperature: 1.000000 Total energy: -448.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.268593 (E_RNA) where: Base-Base interactions energy: -295.887 where: short stacking energy: -140.702 Base-Backbone interact. energy: 0.250 local terms energy: -152.631429 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -444.339243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.339243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775254 (E_RNA) where: Base-Base interactions energy: -304.557 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.117 local terms energy: -140.101389 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -39.337 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -411.238221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.519437 (E_RNA) where: Base-Base interactions energy: -259.878 where: short stacking energy: -108.322 Base-Backbone interact. energy: -1.008 local terms energy: -150.632651 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -33.586 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -416.032968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.032968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.198221 (E_RNA) where: Base-Base interactions energy: -291.680 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.143 local terms energy: -124.375471 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -35.612 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -381.631781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085079 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.404 local terms energy: -120.002716 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -372.700937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.700937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.278025 (E_RNA) where: Base-Base interactions energy: -244.397 where: short stacking energy: -107.543 Base-Backbone interact. energy: 5.539 local terms energy: -134.419843 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -34.110 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -379.136175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.136175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517694 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -105.859 Base-Backbone interact. energy: 0.636 local terms energy: -129.303645 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -30.927 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -348.090258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.351888 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -95.108 Base-Backbone interact. energy: 0.919 local terms energy: -120.903395 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -26.353 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -486.499343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.499343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909593 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.205 local terms energy: -153.714197 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -461.361379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.361379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.494864 (E_RNA) where: Base-Base interactions energy: -309.677 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.290 local terms energy: -151.527772 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -40.511 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -441.385743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.385743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.734459 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -135.544 Base-Backbone interact. energy: -1.041 local terms energy: -144.882084 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -457.666165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980899 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.513 local terms energy: -153.471024 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.102 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -426.411537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.411537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.974505 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.465 local terms energy: -147.438321 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -43.088 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -395.004751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.004751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.591425 (E_RNA) where: Base-Base interactions energy: -266.703 where: short stacking energy: -118.356 Base-Backbone interact. energy: -1.698 local terms energy: -127.189497 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -370.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.810053 (E_RNA) where: Base-Base interactions energy: -236.663 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.168 local terms energy: -134.978700 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -27.550 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -362.154764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937323 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -106.813 Base-Backbone interact. energy: -1.033 local terms energy: -127.983614 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -25.468 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -369.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613669 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -112.439 Base-Backbone interact. energy: -3.159 local terms energy: -131.868020 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -333.345073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.104149 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.096 local terms energy: -113.721014 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -479.571872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.800700 (E_RNA) where: Base-Base interactions energy: -318.362 where: short stacking energy: -137.717 Base-Backbone interact. energy: 0.105 local terms energy: -161.543172 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -43.860 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: 225 Temperature: 0.950000 Total energy: -476.129737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.129737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007881 (E_RNA) where: Base-Base interactions energy: -313.087 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.323 local terms energy: -163.597697 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -40.990 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -442.351792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.351792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.594643 (E_RNA) where: Base-Base interactions energy: -289.684 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.174 local terms energy: -152.736821 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -434.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595294 (E_RNA) where: Base-Base interactions energy: -291.161 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.120 local terms energy: -143.314206 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.783 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -429.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.653784 (E_RNA) where: Base-Base interactions energy: -285.088 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.235 local terms energy: -144.330875 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -396.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.071231 (E_RNA) where: Base-Base interactions energy: -273.516 where: short stacking energy: -112.767 Base-Backbone interact. energy: -2.091 local terms energy: -121.463997 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -29.141 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -394.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104179 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -106.237 Base-Backbone interact. energy: 0.167 local terms energy: -130.609328 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.827 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -367.268363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.268363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.258483 (E_RNA) where: Base-Base interactions energy: -234.693 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.056 local terms energy: -134.509152 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -353.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641958 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.326 local terms energy: -124.141160 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -28.662 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -344.673601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.673601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446330 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -95.761 Base-Backbone interact. energy: -0.694 local terms energy: -126.681784 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -491.967817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.768871 (E_RNA) where: Base-Base interactions energy: -326.204 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.340 local terms energy: -166.225172 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -464.352986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.464771 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.069 local terms energy: -149.350096 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -33.898 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -459.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488722 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.215 local terms energy: -154.766401 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -43.015 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -442.737703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.737703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.136504 (E_RNA) where: Base-Base interactions energy: -292.486 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.130 local terms energy: -150.519893 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -405.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.172379 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.109 local terms energy: -133.072767 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -408.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.543227 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.051 local terms energy: -141.497616 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -389.511040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.511040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.760459 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.510 local terms energy: -127.113726 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -389.064639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.177744 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.767 local terms energy: -129.501922 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -36.141 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: 226 Temperature: 1.300000 Total energy: -354.220210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.220210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.591058 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.551 local terms energy: -124.277289 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -32.403 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -311.606199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.597413 (E_RNA) where: Base-Base interactions energy: -192.911 where: short stacking energy: -88.647 Base-Backbone interact. energy: -1.242 local terms energy: -121.444774 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -491.263735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.263735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580982 (E_RNA) where: Base-Base interactions energy: -333.235 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.550 local terms energy: -157.795482 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -466.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120530 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.102 local terms energy: -162.115324 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.619 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -450.696628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.943484 (E_RNA) where: Base-Base interactions energy: -303.624 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.464 local terms energy: -146.855744 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -461.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834066 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.731 local terms energy: -148.897999 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -397.776482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.951648 (E_RNA) where: Base-Base interactions energy: -268.266 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.319 local terms energy: -129.366694 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -408.884192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.884192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.603166 (E_RNA) where: Base-Base interactions energy: -267.655 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.304 local terms energy: -141.643736 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -386.207168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.552328 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.126 local terms energy: -123.194587 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -366.260114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.505793 (E_RNA) where: Base-Base interactions energy: -239.288 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.367 local terms energy: -126.851013 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -34.499 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -349.850261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.850261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726415 (E_RNA) where: Base-Base interactions energy: -225.450 where: short stacking energy: -95.402 Base-Backbone interact. energy: 2.288 local terms energy: -127.565072 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -338.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400142 (E_RNA) where: Base-Base interactions energy: -226.792 where: short stacking energy: -96.424 Base-Backbone interact. energy: 1.501 local terms energy: -113.109595 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -22.929 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -490.326087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464127 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.125 local terms energy: -165.762937 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -477.181525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.181525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.284601 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.120 local terms energy: -158.439776 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -440.899777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.899777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.278436 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.867 local terms energy: -141.211744 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.330 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -445.568679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.568679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.962080 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.108 local terms energy: -151.919122 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.464 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -406.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.366501 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.108 local terms energy: -137.215198 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -396.395714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.152527 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -121.724 Base-Backbone interact. energy: 4.302 local terms energy: -135.685714 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -389.431269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255358 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.223 local terms energy: -134.313488 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -362.453940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.453940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911231 (E_RNA) where: Base-Base interactions energy: -236.937 where: short stacking energy: -98.630 Base-Backbone interact. energy: 0.244 local terms energy: -133.219086 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -340.844034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.844034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343587 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -99.003 Base-Backbone interact. energy: 0.065 local terms energy: -108.175203 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -24.954 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -338.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.764117 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -89.390 Base-Backbone interact. energy: 0.164 local terms energy: -113.307670 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -488.507892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.507892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869398 (E_RNA) where: Base-Base interactions energy: -324.609 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.139 local terms energy: -164.121693 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.865 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -471.733631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.072270 (E_RNA) where: Base-Base interactions energy: -314.782 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.597 local terms energy: -156.692979 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -42.126 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -463.242085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292006 (E_RNA) where: Base-Base interactions energy: -305.807 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.207 local terms energy: -157.278650 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.639 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -431.155981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.155981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.351677 (E_RNA) where: Base-Base interactions energy: -289.725 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.370 local terms energy: -141.256120 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.946 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -414.128439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.128439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.695200 (E_RNA) where: Base-Base interactions energy: -272.741 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.151 local terms energy: -141.803775 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -401.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.155561 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -119.724 Base-Backbone interact. energy: -1.850 local terms energy: -142.618973 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.457 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -396.865019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868642 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -106.454 Base-Backbone interact. energy: -1.207 local terms energy: -140.406011 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -369.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.929246 (E_RNA) where: Base-Base interactions energy: -249.445 where: short stacking energy: -104.996 Base-Backbone interact. energy: 0.123 local terms energy: -120.607169 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -361.081179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519001 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.410 local terms energy: -134.071693 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -32.739 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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -353.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.015912 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -99.049 Base-Backbone interact. energy: -0.312 local terms energy: -113.811425 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.384 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -484.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504245 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.105 local terms energy: -157.333275 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -476.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.002429 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.824 local terms energy: -156.500512 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.670 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -452.307893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.307893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.711020 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.574 local terms energy: -157.899065 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -433.032233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.032233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.419012 (E_RNA) where: Base-Base interactions energy: -290.125 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.503 local terms energy: -143.790186 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -404.162190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.162190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.184082 (E_RNA) where: Base-Base interactions energy: -272.281 where: short stacking energy: -115.948 Base-Backbone interact. energy: -1.013 local terms energy: -130.890733 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -31.850 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -412.897323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.897323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.138737 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.124 local terms energy: -150.090011 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -40.046 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -403.691618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.691618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.901141 (E_RNA) where: Base-Base interactions energy: -270.858 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.728 local terms energy: -132.315392 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -36.137 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: 230 Temperature: 1.250000 Total energy: -385.639528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.463093 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -103.860 Base-Backbone interact. energy: -1.080 local terms energy: -139.348397 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -354.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.739191 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -107.426 Base-Backbone interact. energy: 0.770 local terms energy: -122.347500 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -370.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.962297 (E_RNA) where: Base-Base interactions energy: -252.427 where: short stacking energy: -116.068 Base-Backbone interact. energy: 1.771 local terms energy: -122.306486 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -484.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.447970 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.839 local terms energy: -167.547428 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -477.783919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.783919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.082576 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.859 local terms energy: -158.310497 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -42.678 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -464.296727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.612457 (E_RNA) where: Base-Base interactions energy: -307.549 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.313 local terms energy: -156.750670 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -434.894558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.894558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.061387 (E_RNA) where: Base-Base interactions energy: -291.703 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.061 local terms energy: -143.297980 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -41.211 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -425.881746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.881746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.010372 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -132.181 Base-Backbone interact. energy: 0.368 local terms energy: -145.118053 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.575 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -385.914458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.976172 (E_RNA) where: Base-Base interactions energy: -249.521 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.319 local terms energy: -137.136225 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -385.405729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.405729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.301503 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.301 local terms energy: -133.943223 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -356.882380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584191 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.346 local terms energy: -130.870926 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -372.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.335892 (E_RNA) where: Base-Base interactions energy: -253.843 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.446 local terms energy: -118.046284 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -344.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.203126 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.265 local terms energy: -129.027693 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -483.527190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710180 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.041 local terms energy: -163.728866 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -45.522 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -465.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.019248 (E_RNA) where: Base-Base interactions energy: -307.027 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.255 local terms energy: -158.737329 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -42.240 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -467.222459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.303102 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -129.635 Base-Backbone interact. energy: 0.704 local terms energy: -151.179255 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -442.916037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.916037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.257689 (E_RNA) where: Base-Base interactions energy: -291.748 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.348 local terms energy: -151.162498 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -37.350 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -401.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.841230 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.284 local terms energy: -138.591954 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.527 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: 232 Temperature: 1.150000 Total energy: -417.288904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.288904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.642745 (E_RNA) where: Base-Base interactions energy: -281.285 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.154 local terms energy: -136.204143 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -36.203 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -376.813284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142130 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.060 local terms energy: -135.605826 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -28.715 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: 232 Temperature: 1.250000 Total energy: -338.576605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926429 (E_RNA) where: Base-Base interactions energy: -213.809 where: short stacking energy: -90.772 Base-Backbone interact. energy: -1.085 local terms energy: -124.031601 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -19.384 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -358.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.482200 (E_RNA) where: Base-Base interactions energy: -236.252 where: short stacking energy: -107.480 Base-Backbone interact. energy: 0.327 local terms energy: -123.557843 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -314.875914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552249 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -86.475 Base-Backbone interact. energy: 2.714 local terms energy: -113.044610 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -501.077695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.077695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494176 (E_RNA) where: Base-Base interactions energy: -339.257 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.104 local terms energy: -162.133739 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -471.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887157 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.095 local terms energy: -154.341178 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -46.502 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: 233 Temperature: 1.000000 Total energy: -453.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847667 (E_RNA) where: Base-Base interactions energy: -297.133 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.451 local terms energy: -157.262889 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -422.314999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.610608 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.846 local terms energy: -143.569609 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -419.043635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.043635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.297738 (E_RNA) where: Base-Base interactions energy: -268.762 where: short stacking energy: -123.668 Base-Backbone interact. energy: 0.011 local terms energy: -150.546427 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -373.147303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.147303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.328026 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.594 local terms energy: -133.014555 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -26.680 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -402.242876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.286194 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.845 local terms energy: -133.906539 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 4.043 (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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -358.740642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.740642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.937865 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -98.142 Base-Backbone interact. energy: -1.248 local terms energy: -113.553591 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -29.515 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -347.836257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.836257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293050 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.373 local terms energy: -120.288294 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -322.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.438308 (E_RNA) where: Base-Base interactions energy: -211.126 where: short stacking energy: -86.693 Base-Backbone interact. energy: -2.050 local terms energy: -109.262694 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -14.604 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -494.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.864799 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.593 local terms energy: -161.279607 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -45.375 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -457.017124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.172869 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.173 local terms energy: -150.176296 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.354 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -465.948488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.731542 (E_RNA) where: Base-Base interactions energy: -309.134 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.460 local terms energy: -157.137366 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -47.268 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -449.794479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.794479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.219822 (E_RNA) where: Base-Base interactions energy: -294.418 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.208 local terms energy: -155.594716 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -425.981177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.981177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.314715 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.615 local terms energy: -137.563007 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.033 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -373.898300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.898300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226742 (E_RNA) where: Base-Base interactions energy: -249.754 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.265 local terms energy: -124.208063 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -410.177422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.177422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.911306 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.532 local terms energy: -146.643274 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -37.657 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -353.449713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.449713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929856 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -95.809 Base-Backbone interact. energy: -1.174 local terms energy: -111.495833 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -20.793 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -349.888330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.494425 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.525 local terms energy: -115.413441 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -342.185865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.185865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.587295 (E_RNA) where: Base-Base interactions energy: -230.091 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.458 local terms energy: -112.038505 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -489.607282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716158 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.677 local terms energy: -155.075920 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -42.040 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -475.605246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.734367 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -145.870 Base-Backbone interact. energy: 1.131 local terms energy: -153.734332 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -39.538 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: 235 Temperature: 1.000000 Total energy: -440.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703898 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -126.481 Base-Backbone interact. energy: 0.079 local terms energy: -153.530167 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -430.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.520987 (E_RNA) where: Base-Base interactions energy: -278.056 where: short stacking energy: -123.515 Base-Backbone interact. energy: 2.264 local terms energy: -154.728848 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -438.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.618705 (E_RNA) where: Base-Base interactions energy: -293.791 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.573 local terms energy: -144.255576 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -40.447 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -394.141787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442220 (E_RNA) where: Base-Base interactions energy: -271.454 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.758 local terms energy: -122.230776 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -31.601 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -380.314588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.924403 (E_RNA) where: Base-Base interactions energy: -251.235 where: short stacking energy: -115.002 Base-Backbone interact. energy: 3.238 local terms energy: -132.927237 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -374.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.766214 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.420 local terms energy: -114.336838 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -24.974 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -362.726069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148481 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.525 local terms energy: -115.500845 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -354.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.370356 (E_RNA) where: Base-Base interactions energy: -235.333 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.697 local terms energy: -119.340973 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -27.703 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -494.925582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242115 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.783 local terms energy: -161.576510 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -477.084368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493567 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.337 local terms energy: -152.914096 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -434.765478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765478 (E_RNA) where: Base-Base interactions energy: -282.344 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.140 local terms energy: -152.280946 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -43.537 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -439.454459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.454459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189688 (E_RNA) where: Base-Base interactions energy: -290.103 where: short stacking energy: -133.399 Base-Backbone interact. energy: 0.683 local terms energy: -150.770438 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -420.051953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051953 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.339 local terms energy: -142.413491 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -375.916802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.572399 (E_RNA) where: Base-Base interactions energy: -246.341 where: short stacking energy: -117.730 Base-Backbone interact. energy: 0.073 local terms energy: -130.304910 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -386.416133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.963260 (E_RNA) where: Base-Base interactions energy: -252.748 where: short stacking energy: -103.208 Base-Backbone interact. energy: 0.093 local terms energy: -134.307932 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -30.453 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -365.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.018441 (E_RNA) where: Base-Base interactions energy: -240.171 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.923 local terms energy: -124.924109 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -33.380 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -370.738034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.738034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074664 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.121 local terms energy: -117.143976 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -30.553 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -354.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.512687 (E_RNA) where: Base-Base interactions energy: -240.762 where: short stacking energy: -110.321 Base-Backbone interact. energy: 0.864 local terms energy: -114.615023 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -502.265443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.639203 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.083 local terms energy: -171.147101 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -478.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887976 (E_RNA) where: Base-Base interactions energy: -318.887 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.429 local terms energy: -159.572238 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.253 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: 237 Temperature: 1.000000 Total energy: -450.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047204 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.027 local terms energy: -154.343750 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -435.802655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.802655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.152874 (E_RNA) where: Base-Base interactions energy: -287.535 where: short stacking energy: -136.575 Base-Backbone interact. energy: 0.380 local terms energy: -148.998206 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -40.124 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -426.452378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.452378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.934706 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.753 local terms energy: -154.265580 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.716 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -385.742716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587928 (E_RNA) where: Base-Base interactions energy: -249.952 where: short stacking energy: -118.192 Base-Backbone interact. energy: 0.390 local terms energy: -138.025896 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -373.387261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.387261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763716 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -106.202 Base-Backbone interact. energy: 1.604 local terms energy: -124.113231 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -364.231950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.951760 (E_RNA) where: Base-Base interactions energy: -244.543 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.198 local terms energy: -120.210201 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -32.350 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -366.206760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.206760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.284530 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.932 local terms energy: -119.138008 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -348.169480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.464665 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -99.356 Base-Backbone interact. energy: -0.294 local terms energy: -117.435499 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -500.889150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086232 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.708 local terms energy: -170.165417 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.231 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -477.827292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.238566 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.558 local terms energy: -162.765152 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -466.906020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.906020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.091402 (E_RNA) where: Base-Base interactions energy: -308.717 where: short stacking energy: -136.458 Base-Backbone interact. energy: 0.246 local terms energy: -158.621199 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.298 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -434.889874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.889874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.572146 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.120 local terms energy: -146.443109 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -424.819531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.979941 (E_RNA) where: Base-Base interactions energy: -281.258 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.312 local terms energy: -143.410194 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.486 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -395.384099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492171 (E_RNA) where: Base-Base interactions energy: -259.800 where: short stacking energy: -113.294 Base-Backbone interact. energy: -1.228 local terms energy: -134.464014 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -32.855 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -384.798079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136858 (E_RNA) where: Base-Base interactions energy: -258.718 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.383 local terms energy: -126.036530 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -33.438 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -367.297686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.297686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.558547 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.029 local terms energy: -127.201293 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -31.192 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -370.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.501023 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -113.386 Base-Backbone interact. energy: 9.160 local terms energy: -136.408610 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -34.069 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -334.812260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.026629 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.293 local terms energy: -119.298097 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -22.629 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -496.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579866 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.416 local terms energy: -162.416549 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.613 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: 239 Temperature: 0.950000 Total energy: -492.184157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.184157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279159 (E_RNA) where: Base-Base interactions energy: -323.191 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.393 local terms energy: -168.695502 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -45.945 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: 239 Temperature: 1.000000 Total energy: -458.176705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462529 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.509 local terms energy: -152.371561 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -37.947 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -424.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.375489 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.091 local terms energy: -140.262127 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -405.445878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.445878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.936963 (E_RNA) where: Base-Base interactions energy: -273.523 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.510 local terms energy: -131.903695 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -33.039 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -417.559129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.559129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.811027 (E_RNA) where: Base-Base interactions energy: -273.975 where: short stacking energy: -128.275 Base-Backbone interact. energy: -1.388 local terms energy: -142.448280 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -39.093 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -381.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313345 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.135 local terms energy: -130.362835 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -33.284 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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -359.356427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.401534 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -110.561 Base-Backbone interact. energy: 0.563 local terms energy: -122.159367 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -343.848481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.848481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.056809 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -105.872 Base-Backbone interact. energy: 0.725 local terms energy: -113.039736 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -24.707 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -359.342661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.025218 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.610 local terms energy: -120.727953 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -28.268 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -492.611239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.038858 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -153.256 Base-Backbone interact. energy: 0.664 local terms energy: -171.694249 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -471.566899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.566899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.023028 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.456 local terms energy: -154.568295 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -452.536049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.536049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.916667 (E_RNA) where: Base-Base interactions energy: -303.968 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.123 local terms energy: -148.825129 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -37.454 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -436.021909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.508408 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -130.623 Base-Backbone interact. energy: 0.085 local terms energy: -148.765520 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -42.875 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -424.836340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.836340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.521514 (E_RNA) where: Base-Base interactions energy: -280.008 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.418 local terms energy: -145.094901 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -38.994 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -396.925565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.387415 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.466 local terms energy: -130.845104 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.675 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: 240 Temperature: 1.200000 Total energy: -394.224035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.224035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626992 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.337 local terms energy: -140.633072 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -370.137536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.137536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.234330 (E_RNA) where: Base-Base interactions energy: -244.558 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.605 local terms energy: -126.071455 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -345.842464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.842464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218586 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.353 local terms energy: -124.670835 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -28.394 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -349.011303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.011303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.721714 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.511 local terms energy: -107.318773 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -480.284379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754161 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -135.328 Base-Backbone interact. energy: 2.121 local terms energy: -171.679564 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -456.814527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.814527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.995060 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.615 local terms energy: -147.766111 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.618 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -452.451415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.451415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.542373 (E_RNA) where: Base-Base interactions energy: -294.133 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.025 local terms energy: -158.434823 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -40.733 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -445.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.009872 (E_RNA) where: Base-Base interactions energy: -288.314 where: short stacking energy: -116.325 Base-Backbone interact. energy: -1.863 local terms energy: -155.832578 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -411.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.660576 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -119.249 Base-Backbone interact. energy: -0.651 local terms energy: -142.992719 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.163 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -409.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.659343 (E_RNA) where: Base-Base interactions energy: -275.254 where: short stacking energy: -119.086 Base-Backbone interact. energy: -1.286 local terms energy: -133.119414 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -34.777 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -370.943799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.943799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204302 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.195 local terms energy: -126.396568 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -25.504 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -346.564866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692601 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -105.060 Base-Backbone interact. energy: 0.208 local terms energy: -111.038157 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -20.639 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -355.237672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.237672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224169 (E_RNA) where: Base-Base interactions energy: -230.857 where: short stacking energy: -99.497 Base-Backbone interact. energy: 0.718 local terms energy: -126.084672 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -321.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.262043 (E_RNA) where: Base-Base interactions energy: -215.940 where: short stacking energy: -96.372 Base-Backbone interact. energy: 1.207 local terms energy: -108.528882 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -480.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024397 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.651 local terms energy: -157.852431 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -40.845 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -447.757632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.757632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.950906 (E_RNA) where: Base-Base interactions energy: -287.509 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.608 local terms energy: -159.834659 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -472.131522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.131522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.479608 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.423 local terms energy: -157.292334 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -41.389 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -434.481870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.733959 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -126.968 Base-Backbone interact. energy: 0.939 local terms energy: -136.279441 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -37.905 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -447.055524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.055524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.324719 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -123.994 Base-Backbone interact. energy: 0.201 local terms energy: -150.488863 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -39.789 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -411.478010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.478010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.243487 (E_RNA) where: Base-Base interactions energy: -274.093 where: short stacking energy: -118.266 Base-Backbone interact. energy: -1.123 local terms energy: -137.027054 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -381.165764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.525510 (E_RNA) where: Base-Base interactions energy: -252.132 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.352 local terms energy: -129.041288 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -364.230242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.230242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032995 (E_RNA) where: Base-Base interactions energy: -253.417 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.133 local terms energy: -111.483058 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -359.014202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.014202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.323291 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.599 local terms energy: -117.669976 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -25.316 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -348.267431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.267431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797325 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.793 local terms energy: -124.452301 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -486.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484164 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.151 local terms energy: -162.998788 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.680 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -478.536330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.536330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638748 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.055 local terms energy: -162.021129 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -41.790 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -440.275681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.275681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.844561 (E_RNA) where: Base-Base interactions energy: -295.274 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.061 local terms energy: -145.510326 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -450.730401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.730401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922829 (E_RNA) where: Base-Base interactions energy: -298.799 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.049 local terms energy: -152.075107 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -44.371 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -432.537600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344029 (E_RNA) where: Base-Base interactions energy: -291.345 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.062 local terms energy: -141.936329 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -374.435295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606585 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.486 local terms energy: -121.982472 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -24.849 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -404.378694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.378694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.593863 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -110.576 Base-Backbone interact. energy: -1.281 local terms energy: -146.051843 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -355.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.951299 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -101.144 Base-Backbone interact. energy: -1.051 local terms energy: -113.748989 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -24.789 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -349.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.753367 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.387 local terms energy: -111.385357 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -357.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.172213 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.068 local terms energy: -112.555535 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: -29.821 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -489.186497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.186497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508232 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -147.234 Base-Backbone interact. energy: -1.201 local terms energy: -168.162649 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -492.466614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.492557 (E_RNA) where: Base-Base interactions energy: -329.455 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.077 local terms energy: -162.959904 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.802 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -457.399993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.399993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833997 (E_RNA) where: Base-Base interactions energy: -304.425 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.708 local terms energy: -152.701754 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -41.743 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -439.054876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.054876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.096234 (E_RNA) where: Base-Base interactions energy: -287.776 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.953 local terms energy: -150.367624 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.296 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -403.247254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.247254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956161 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.212 local terms energy: -141.211613 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -421.793583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.793583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.977968 (E_RNA) where: Base-Base interactions energy: -284.706 where: short stacking energy: -118.824 Base-Backbone interact. energy: 0.296 local terms energy: -138.568674 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -383.505254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.939970 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.243 local terms energy: -125.498447 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -356.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.126056 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.330 local terms energy: -116.470805 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -339.573800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474805 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.185 local terms energy: -125.176455 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -350.302268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.302268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.472343 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -101.354 Base-Backbone interact. energy: 1.129 local terms energy: -110.444894 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -484.459771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.459771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835081 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.191 local terms energy: -160.914617 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.027 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: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -487.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.476385 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -147.211 Base-Backbone interact. energy: -1.103 local terms energy: -162.745273 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.416 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -474.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604178 (E_RNA) where: Base-Base interactions energy: -316.476 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.282 local terms energy: -157.845965 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -435.564178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.695848 (E_RNA) where: Base-Base interactions energy: -298.252 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.127 local terms energy: -137.316900 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -41.676 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -408.597662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.597662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.869135 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.120 local terms energy: -150.917281 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.023 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -403.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.786685 (E_RNA) where: Base-Base interactions energy: -273.429 where: short stacking energy: -118.953 Base-Backbone interact. energy: -1.130 local terms energy: -129.227056 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -367.100338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.100338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.560804 (E_RNA) where: Base-Base interactions energy: -238.123 where: short stacking energy: -111.173 Base-Backbone interact. energy: 0.418 local terms energy: -129.855997 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -369.004216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.203691 (E_RNA) where: Base-Base interactions energy: -242.624 where: short stacking energy: -102.099 Base-Backbone interact. energy: 0.259 local terms energy: -126.839049 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.952 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -369.150882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.150882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878994 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -108.352 Base-Backbone interact. energy: -1.134 local terms energy: -124.541904 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -324.029536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.200758 (E_RNA) where: Base-Base interactions energy: -209.045 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.289 local terms energy: -119.866904 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -491.940900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959997 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.082 local terms energy: -164.219631 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -50.529 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -482.231565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.231565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276354 (E_RNA) where: Base-Base interactions energy: -310.508 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.107 local terms energy: -171.661148 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.773 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -478.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130983 (E_RNA) where: Base-Base interactions energy: -318.736 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.128 local terms energy: -160.267672 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -44.407 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -457.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.113428 (E_RNA) where: Base-Base interactions energy: -304.771 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.850 local terms energy: -152.492368 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -37.501 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -421.530295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.530295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432391 (E_RNA) where: Base-Base interactions energy: -277.645 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.186 local terms energy: -144.601548 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -39.473 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -403.139154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.139154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.632734 (E_RNA) where: Base-Base interactions energy: -273.960 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.322 local terms energy: -129.350953 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -396.932186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.932186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242922 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -109.539 Base-Backbone interact. energy: 1.744 local terms energy: -136.997239 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.072 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -408.841336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.841336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224903 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.136 local terms energy: -140.539531 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -359.193772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787741 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.095 local terms energy: -122.887233 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -26.210 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -338.468350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.490722 (E_RNA) where: Base-Base interactions energy: -226.451 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.937 local terms energy: -112.103115 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -489.012611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.509566 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.456 local terms energy: -159.021626 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -480.726446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.726446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127919 (E_RNA) where: Base-Base interactions energy: -320.067 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.236 local terms energy: -160.824748 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -42.395 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -466.637663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970268 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -137.320 Base-Backbone interact. energy: 0.527 local terms energy: -165.007879 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -462.772478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.772478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806918 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -127.882 Base-Backbone interact. energy: 0.060 local terms energy: -153.972776 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -42.857 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -423.505592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.110765 (E_RNA) where: Base-Base interactions energy: -285.366 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.072 local terms energy: -138.672780 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.185 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: 247 Temperature: 1.150000 Total energy: -399.046934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.046934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358380 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.257 local terms energy: -135.287476 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -418.999449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.999449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.346803 (E_RNA) where: Base-Base interactions energy: -278.818 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.311 local terms energy: -140.217704 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -367.441334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830062 (E_RNA) where: Base-Base interactions energy: -239.608 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.077 local terms energy: -128.145143 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -349.928382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.928382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396794 (E_RNA) where: Base-Base interactions energy: -228.630 where: short stacking energy: -105.779 Base-Backbone interact. energy: 1.831 local terms energy: -126.598329 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -358.079214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.361462 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.454 local terms energy: -120.689881 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -29.190 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -483.900822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193141 (E_RNA) where: Base-Base interactions energy: -322.529 where: short stacking energy: -143.539 Base-Backbone interact. energy: -1.618 local terms energy: -160.045608 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.924 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -477.120540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237302 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.079 local terms energy: -153.260236 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -47.392 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: 248 Temperature: 1.000000 Total energy: -468.705957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170987 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.514 local terms energy: -160.976413 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -444.391750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648176 (E_RNA) where: Base-Base interactions energy: -293.870 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.168 local terms energy: -150.610171 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -405.119892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.119892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.918017 (E_RNA) where: Base-Base interactions energy: -269.137 where: short stacking energy: -122.765 Base-Backbone interact. energy: -1.524 local terms energy: -135.257670 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -391.296369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.296369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.362085 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -105.490 Base-Backbone interact. energy: -1.141 local terms energy: -142.899785 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -29.623 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -392.530131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425003 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.126 local terms energy: -142.608844 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -387.141469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.417888 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.127 local terms energy: -126.218229 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -345.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.977743 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -91.225 Base-Backbone interact. energy: 1.096 local terms energy: -111.638367 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -20.992 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -345.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.679051 (E_RNA) where: Base-Base interactions energy: -232.196 where: short stacking energy: -99.564 Base-Backbone interact. energy: 2.732 local terms energy: -118.214913 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -479.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990229 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.532 local terms energy: -151.678504 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -478.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.636926 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.019 local terms energy: -151.733274 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.261 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: 249 Temperature: 1.000000 Total energy: -456.178187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.043498 (E_RNA) where: Base-Base interactions energy: -311.617 where: short stacking energy: -133.662 Base-Backbone interact. energy: 0.173 local terms energy: -145.599637 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -42.003 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -421.985238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712111 (E_RNA) where: Base-Base interactions energy: -278.636 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.197 local terms energy: -143.878915 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -433.577509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.577509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.336310 (E_RNA) where: Base-Base interactions energy: -286.792 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.441 local terms energy: -147.103348 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -419.923301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.140579 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.074 local terms energy: -138.141773 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -37.114 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -386.958171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.958171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167584 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.297 local terms energy: -135.533506 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -39.780 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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -374.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.287595 (E_RNA) where: Base-Base interactions energy: -247.881 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.618 local terms energy: -125.789122 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.173 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -344.624275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.624275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.348826 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.057 local terms energy: -106.806927 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -26.904 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -329.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.442187 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.310 local terms energy: -106.631801 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -484.310697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.761403 (E_RNA) where: Base-Base interactions energy: -315.571 where: short stacking energy: -143.099 Base-Backbone interact. energy: -2.277 local terms energy: -166.913314 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -471.360489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.360489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727779 (E_RNA) where: Base-Base interactions energy: -306.758 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.626 local terms energy: -164.344170 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -473.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.113320 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -147.723 Base-Backbone interact. energy: -1.197 local terms energy: -160.965417 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -433.338220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.415500 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.943 local terms energy: -148.844992 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.163 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -410.842681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.842681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.819693 (E_RNA) where: Base-Base interactions energy: -274.742 where: short stacking energy: -120.908 Base-Backbone interact. energy: 0.443 local terms energy: -137.521066 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -410.195089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.541754 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.541 local terms energy: -152.314543 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -37.789 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -361.036252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.036252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.392556 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -106.332 Base-Backbone interact. energy: 2.940 local terms energy: -119.045999 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -28.787 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -377.512303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.512303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873918 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.894 local terms energy: -127.962568 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -30.242 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -372.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071815 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -121.026 Base-Backbone interact. energy: 0.635 local terms energy: -119.383894 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -334.777469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.777469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.108523 (E_RNA) where: Base-Base interactions energy: -223.188 where: short stacking energy: -90.309 Base-Backbone interact. energy: 2.288 local terms energy: -114.208491 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -22.401 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -484.764672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.764672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005401 (E_RNA) where: Base-Base interactions energy: -319.817 where: short stacking energy: -132.735 Base-Backbone interact. energy: 1.040 local terms energy: -166.228842 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.323 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -473.000366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.149772 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.019 local terms energy: -164.074907 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -46.892 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -456.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009145 (E_RNA) where: Base-Base interactions energy: -294.302 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.314 local terms energy: -162.394025 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.108 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -438.720979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.720979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.158339 (E_RNA) where: Base-Base interactions energy: -281.470 where: short stacking energy: -128.488 Base-Backbone interact. energy: 0.856 local terms energy: -158.543868 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.258 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -393.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190241 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -106.976 Base-Backbone interact. energy: -1.356 local terms energy: -128.357672 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -422.504253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.504253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905027 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -127.105 Base-Backbone interact. energy: 0.814 local terms energy: -128.878372 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -32.833 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -376.216602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404771 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.588 local terms energy: -127.911265 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -25.789 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -390.299398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.394923 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -100.139 Base-Backbone interact. energy: -1.405 local terms energy: -140.160964 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -28.579 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: 251 Temperature: 1.300000 Total energy: -372.250966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.250966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748690 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.646 local terms energy: -116.355383 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -347.685400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.039186 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -107.974 Base-Backbone interact. energy: 1.505 local terms energy: -124.864792 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -33.921 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -488.167004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.167004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381119 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.367 local terms energy: -172.597030 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.130 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -483.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.588135 (E_RNA) where: Base-Base interactions energy: -328.071 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.625 local terms energy: -154.891641 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.799 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -449.606216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782848 (E_RNA) where: Base-Base interactions energy: -298.053 where: short stacking energy: -129.300 Base-Backbone interact. energy: 0.205 local terms energy: -151.934453 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -44.389 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -407.827018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.827018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886959 (E_RNA) where: Base-Base interactions energy: -272.873 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.437 local terms energy: -134.577087 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -402.572048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.572048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.722547 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -115.665 Base-Backbone interact. energy: -1.857 local terms energy: -138.593413 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -405.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.130663 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.224 local terms energy: -133.889013 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -35.799 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -375.278339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124127 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -96.780 Base-Backbone interact. energy: -1.101 local terms energy: -138.665008 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -356.550719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775254 (E_RNA) where: Base-Base interactions energy: -240.224 where: short stacking energy: -103.709 Base-Backbone interact. energy: 0.864 local terms energy: -117.414916 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -354.765275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.765275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.297618 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.594 local terms energy: -117.364430 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -24.895 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -367.880958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.119493 (E_RNA) where: Base-Base interactions energy: -242.450 where: short stacking energy: -104.581 Base-Backbone interact. energy: -1.722 local terms energy: -123.946981 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -484.742946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.742946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778127 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.032 local terms energy: -164.153832 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -43.862 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -476.329265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841717 (E_RNA) where: Base-Base interactions energy: -308.511 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.161 local terms energy: -168.169142 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -469.883687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.883687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990173 (E_RNA) where: Base-Base interactions energy: -309.820 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.344 local terms energy: -159.826077 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -43.640 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -420.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.085638 (E_RNA) where: Base-Base interactions energy: -284.490 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.323 local terms energy: -136.272490 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -425.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.718199 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.040 local terms energy: -149.584919 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -36.095 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -422.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.438004 (E_RNA) where: Base-Base interactions energy: -282.839 where: short stacking energy: -122.882 Base-Backbone interact. energy: 1.080 local terms energy: -141.679340 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -371.454466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616859 (E_RNA) where: Base-Base interactions energy: -242.258 where: short stacking energy: -107.508 Base-Backbone interact. energy: 1.767 local terms energy: -131.125372 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -28.089 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: 253 Temperature: 1.250000 Total energy: -369.816359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.181447 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.128 local terms energy: -124.628700 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -334.264118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.264118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.587553 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -95.576 Base-Backbone interact. energy: 0.169 local terms energy: -122.156068 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -372.346144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.346144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164051 (E_RNA) where: Base-Base interactions energy: -253.678 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.103 local terms energy: -119.382593 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -487.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044752 (E_RNA) where: Base-Base interactions energy: -331.896 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.625 local terms energy: -154.522926 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -47.854 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: 254 Temperature: 0.950000 Total energy: -477.775742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.775742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.842624 (E_RNA) where: Base-Base interactions energy: -312.483 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.118 local terms energy: -165.241554 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -43.456 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -418.599679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.599679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989399 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -129.928 Base-Backbone interact. energy: 0.886 local terms energy: -137.044689 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -445.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.379255 (E_RNA) where: Base-Base interactions energy: -306.113 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.245 local terms energy: -139.021873 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -37.446 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -389.249627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.249627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.592391 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.432 local terms energy: -130.911199 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -30.369 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -420.052260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.052260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627034 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.736 local terms energy: -135.883833 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.220 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -389.627202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.627202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198140 (E_RNA) where: Base-Base interactions energy: -268.074 where: short stacking energy: -116.575 Base-Backbone interact. energy: 0.856 local terms energy: -122.980195 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -32.339 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -370.375611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.375611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855328 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.400 local terms energy: -129.163858 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -27.725 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -374.698969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.448004 (E_RNA) where: Base-Base interactions energy: -253.385 where: short stacking energy: -116.117 Base-Backbone interact. energy: 3.182 local terms energy: -125.244470 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -318.694494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.694494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.465824 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -91.786 Base-Backbone interact. energy: -1.543 local terms energy: -105.468265 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -482.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.774141 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.154 local terms energy: -161.997571 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -44.213 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: 255 Temperature: 0.950000 Total energy: -478.669403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.669403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.790106 (E_RNA) where: Base-Base interactions energy: -336.954 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.799 local terms energy: -142.634725 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.205 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: 255 Temperature: 1.000000 Total energy: -429.881765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.278096 (E_RNA) where: Base-Base interactions energy: -283.990 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.188 local terms energy: -146.100651 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -34.270 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -433.776851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.776851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.839763 (E_RNA) where: Base-Base interactions energy: -292.270 where: short stacking energy: -132.817 Base-Backbone interact. energy: 1.847 local terms energy: -143.417222 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -407.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.096339 (E_RNA) where: Base-Base interactions energy: -274.192 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.070 local terms energy: -133.834713 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.362 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: 255 Temperature: 1.150000 Total energy: -374.146933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.146933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.870533 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.662 local terms energy: -131.186337 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -392.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517290 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -111.906 Base-Backbone interact. energy: 0.495 local terms energy: -130.655563 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -33.336 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -359.247275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.702436 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -112.734 Base-Backbone interact. energy: 1.092 local terms energy: -119.315594 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -370.686809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.686809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941674 (E_RNA) where: Base-Base interactions energy: -250.517 where: short stacking energy: -107.008 Base-Backbone interact. energy: 0.281 local terms energy: -120.705618 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -30.610 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: 255 Temperature: 1.350000 Total energy: -336.231592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864768 (E_RNA) where: Base-Base interactions energy: -225.283 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.506 local terms energy: -112.075741 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -491.473459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.064031 (E_RNA) where: Base-Base interactions energy: -315.529 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.457 local terms energy: -176.078060 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -482.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.279302 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.297 local terms energy: -155.071263 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -454.413679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677080 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -130.172 Base-Backbone interact. energy: 2.254 local terms energy: -152.115095 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -39.783 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -436.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.906988 (E_RNA) where: Base-Base interactions energy: -285.642 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.460 local terms energy: -150.804907 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -407.981912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313503 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -118.432 Base-Backbone interact. energy: -1.019 local terms energy: -139.034073 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.149 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -406.217227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.217227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.388775 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.321 local terms energy: -134.459286 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -32.492 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -376.417519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870729 (E_RNA) where: Base-Base interactions energy: -244.160 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.786 local terms energy: -131.925524 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -367.321464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.869398 (E_RNA) where: Base-Base interactions energy: -250.135 where: short stacking energy: -101.683 Base-Backbone interact. energy: 0.635 local terms energy: -119.369112 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -348.710534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.710534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.527846 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.106 local terms energy: -94.416914 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -25.726 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -368.330936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605877 (E_RNA) where: Base-Base interactions energy: -242.928 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.197 local terms energy: -125.480849 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -487.726016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.964308 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.146 local terms energy: -166.848321 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -464.153377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.153377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383721 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -144.613 Base-Backbone interact. energy: 0.785 local terms energy: -154.992643 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -43.397 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -479.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.609908 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -135.752 Base-Backbone interact. energy: 0.391 local terms energy: -162.824706 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -44.722 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -433.420203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.420203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.764456 (E_RNA) where: Base-Base interactions energy: -284.215 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.067 local terms energy: -149.482657 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -416.159515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.611334 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.811 local terms energy: -149.645503 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -37.688 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -400.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862733 (E_RNA) where: Base-Base interactions energy: -274.008 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.045 local terms energy: -127.809764 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -388.628247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.628247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.446234 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.732 local terms energy: -128.228014 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -370.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.575843 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.813 local terms energy: -135.144961 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.790 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -364.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399878 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.366 local terms energy: -136.210749 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -28.310 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -365.461116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.461116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608832 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.195 local terms energy: -114.577457 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -28.151 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -487.951602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.218197 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.783 local terms energy: -160.255517 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -45.199 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -473.489855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590017 (E_RNA) where: Base-Base interactions energy: -323.810 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.678 local terms energy: -149.101982 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -42.129 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -464.879953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.879953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126418 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.023 local terms energy: -153.857634 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -45.332 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: 258 Temperature: 1.050000 Total energy: -435.797371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.797371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.015923 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -123.909 Base-Backbone interact. energy: 0.526 local terms energy: -140.503245 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -424.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832618 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.160 local terms energy: -142.790510 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -38.060 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -396.593706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.786633 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.903 local terms energy: -148.674442 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -31.910 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -410.541481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.541481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.650533 (E_RNA) where: Base-Base interactions energy: -272.563 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.195 local terms energy: -137.892731 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -34.086 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -363.665083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.665083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.049442 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.362 local terms energy: -126.672368 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -373.864236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.864236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.730331 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -106.825 Base-Backbone interact. energy: 3.073 local terms energy: -122.771965 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -347.000495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.582957 (E_RNA) where: Base-Base interactions energy: -230.862 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.429 local terms energy: -116.291972 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -480.792600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887036 (E_RNA) where: Base-Base interactions energy: -323.801 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.139 local terms energy: -156.947420 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -43.435 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -475.592916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677245 (E_RNA) where: Base-Base interactions energy: -324.491 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.672 local terms energy: -150.514184 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -42.731 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -482.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708808 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.775 local terms energy: -171.287554 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -44.812 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -432.854882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.864555 (E_RNA) where: Base-Base interactions energy: -291.136 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.009 local terms energy: -142.719165 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -419.370452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.370452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.423452 (E_RNA) where: Base-Base interactions energy: -295.246 where: short stacking energy: -125.183 Base-Backbone interact. energy: -1.241 local terms energy: -122.936316 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.267 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -400.127302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.127302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.330291 (E_RNA) where: Base-Base interactions energy: -268.537 where: short stacking energy: -125.705 Base-Backbone interact. energy: -1.019 local terms energy: -130.774243 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -34.165 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -391.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009473 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.880 local terms energy: -129.375540 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -31.045 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -366.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159393 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.740 local terms energy: -132.624559 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -351.832714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.832714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.393004 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -100.865 Base-Backbone interact. energy: -1.103 local terms energy: -114.466462 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -341.733360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.733360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.261237 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -98.538 Base-Backbone interact. energy: -1.970 local terms energy: -116.462383 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -24.258 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -484.650949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.650949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.966875 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.267 local terms energy: -157.374716 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -478.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571267 (E_RNA) where: Base-Base interactions energy: -311.092 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.827 local terms energy: -166.652034 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -44.782 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -464.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.814919 (E_RNA) where: Base-Base interactions energy: -312.079 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.221 local terms energy: -152.515367 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.929 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -455.260710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.260710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924122 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.310 local terms energy: -148.112855 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -411.261360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.261360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815209 (E_RNA) where: Base-Base interactions energy: -275.010 where: short stacking energy: -117.083 Base-Backbone interact. energy: 0.662 local terms energy: -137.467692 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -387.546276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.546276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.755549 (E_RNA) where: Base-Base interactions energy: -252.610 where: short stacking energy: -113.159 Base-Backbone interact. energy: 2.249 local terms energy: -137.394413 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -33.146 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -361.597801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.597801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704385 (E_RNA) where: Base-Base interactions energy: -234.600 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.636 local terms energy: -126.468338 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -23.111 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -366.128081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.128081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651914 (E_RNA) where: Base-Base interactions energy: -236.221 where: short stacking energy: -102.504 Base-Backbone interact. energy: 0.974 local terms energy: -131.404363 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.481 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -358.718129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.718129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.953296 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -98.987 Base-Backbone interact. energy: -1.037 local terms energy: -122.664666 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.897 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -314.270232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.270232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549584 (E_RNA) where: Base-Base interactions energy: -217.043 where: short stacking energy: -86.502 Base-Backbone interact. energy: 7.210 local terms energy: -104.716762 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -19.259 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -489.532064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.532064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654660 (E_RNA) where: Base-Base interactions energy: -327.092 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.162 local terms energy: -162.400450 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.792 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -485.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653273 (E_RNA) where: Base-Base interactions energy: -324.260 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.270 local terms energy: -161.122566 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -479.779344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.779344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.250626 (E_RNA) where: Base-Base interactions energy: -328.494 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.007 local terms energy: -151.749082 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -464.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.548278 (E_RNA) where: Base-Base interactions energy: -313.942 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.660 local terms energy: -149.946066 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -428.025948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.025948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.340534 (E_RNA) where: Base-Base interactions energy: -278.353 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.151 local terms energy: -149.836496 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -386.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.048279 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -113.665 Base-Backbone interact. energy: 0.241 local terms energy: -132.674942 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -356.885373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.885373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.996862 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -102.699 Base-Backbone interact. energy: -0.313 local terms energy: -119.963644 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -368.046203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.500584 (E_RNA) where: Base-Base interactions energy: -241.583 where: short stacking energy: -103.451 Base-Backbone interact. energy: 0.579 local terms energy: -127.497090 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -28.411 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -350.647456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.647456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838358 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -120.809 Base-Backbone interact. energy: -0.048 local terms energy: -109.102513 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -29.803 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -348.713889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.813356 (E_RNA) where: Base-Base interactions energy: -222.826 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.071 local terms energy: -125.916805 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -487.652061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788549 (E_RNA) where: Base-Base interactions energy: -327.146 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.701 local terms energy: -159.940945 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -42.394 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -483.675743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.675743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.736574 (E_RNA) where: Base-Base interactions energy: -324.825 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.828 local terms energy: -158.083839 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -44.176 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -467.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.359029 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -139.519 Base-Backbone interact. energy: 1.202 local terms energy: -146.886275 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -46.603 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -439.110630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.110630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.323191 (E_RNA) where: Base-Base interactions energy: -289.978 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.088 local terms energy: -149.256907 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -37.491 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -441.766265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.032704 (E_RNA) where: Base-Base interactions energy: -300.161 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.894 local terms energy: -140.977560 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -369.069001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.069001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634946 (E_RNA) where: Base-Base interactions energy: -251.264 where: short stacking energy: -102.737 Base-Backbone interact. energy: -0.469 local terms energy: -119.902139 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -372.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.899861 (E_RNA) where: Base-Base interactions energy: -242.812 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.515 local terms energy: -129.572622 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.635 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -380.193157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.746530 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -109.164 Base-Backbone interact. energy: 2.670 local terms energy: -132.600757 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -30.747 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -359.253501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609800 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.131 local terms energy: -115.182695 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -347.224909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.224909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052802 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -93.065 Base-Backbone interact. energy: -0.783 local terms energy: -115.503575 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -494.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296541 (E_RNA) where: Base-Base interactions energy: -321.428 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.061 local terms energy: -172.807467 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -481.943476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313700 (E_RNA) where: Base-Base interactions energy: -329.318 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.590 local terms energy: -152.404948 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.327 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -463.926688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023184 (E_RNA) where: Base-Base interactions energy: -312.690 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.156 local terms energy: -151.176961 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -40.246 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -455.974886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.974886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.340989 (E_RNA) where: Base-Base interactions energy: -310.491 where: short stacking energy: -133.900 Base-Backbone interact. energy: 0.454 local terms energy: -146.304150 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -432.130035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.130035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.496616 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.110 local terms energy: -133.936303 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -384.791519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160278 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -117.370 Base-Backbone interact. energy: 0.077 local terms energy: -136.745650 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -385.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905765 (E_RNA) where: Base-Base interactions energy: -241.962 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.629 local terms energy: -143.314896 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.896 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -377.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218491 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.505 local terms energy: -115.701052 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -349.887323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298837 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.324 local terms energy: -120.853400 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -26.932 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -357.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077140 (E_RNA) where: Base-Base interactions energy: -247.006 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.164 local terms energy: -110.906776 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -28.326 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -482.693237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.810810 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.917 local terms energy: -162.339693 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -44.553 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -470.965747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.965747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304819 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -144.199 Base-Backbone interact. energy: 0.687 local terms energy: -156.533151 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -42.111 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -456.139361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.395782 (E_RNA) where: Base-Base interactions energy: -313.487 where: short stacking energy: -143.013 Base-Backbone interact. energy: 0.190 local terms energy: -143.099329 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -429.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.189198 (E_RNA) where: Base-Base interactions energy: -286.486 where: short stacking energy: -132.714 Base-Backbone interact. energy: 1.774 local terms energy: -146.477827 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -435.110163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.110163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.451306 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.272 local terms energy: -134.853938 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -378.595240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.226676 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -106.459 Base-Backbone interact. energy: 1.441 local terms energy: -132.142779 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -392.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.644998 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.893 local terms energy: -133.066961 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -378.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.221389 (E_RNA) where: Base-Base interactions energy: -241.504 where: short stacking energy: -109.737 Base-Backbone interact. energy: 0.564 local terms energy: -138.281068 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -354.959753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557915 (E_RNA) where: Base-Base interactions energy: -237.104 where: short stacking energy: -98.392 Base-Backbone interact. energy: 0.599 local terms energy: -119.052956 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -358.516999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.516999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.271380 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -104.220 Base-Backbone interact. energy: -1.120 local terms energy: -116.843353 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -492.310236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985542 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.592 local terms energy: -166.377380 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -45.475 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -463.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618325 (E_RNA) where: Base-Base interactions energy: -302.160 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.032 local terms energy: -161.426393 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.437 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: 265 Temperature: 1.000000 Total energy: -443.082076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.263867 (E_RNA) where: Base-Base interactions energy: -292.489 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.768 local terms energy: -151.542814 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -452.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.660734 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -136.098 Base-Backbone interact. energy: -1.051 local terms energy: -145.516330 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -420.476803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.476803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.775401 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -118.324 Base-Backbone interact. energy: 0.000 local terms energy: -142.014128 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -38.613 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -406.840028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.840028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.896867 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -116.441 Base-Backbone interact. energy: 3.113 local terms energy: -140.513683 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.401 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -385.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.960704 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -106.381 Base-Backbone interact. energy: 2.574 local terms energy: -136.744908 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -364.124599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239770 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.547 local terms energy: -116.934960 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -372.694395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.694395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801210 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -111.447 Base-Backbone interact. energy: 0.095 local terms energy: -140.857051 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -347.423438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176225 (E_RNA) where: Base-Base interactions energy: -216.520 where: short stacking energy: -95.949 Base-Backbone interact. energy: -0.441 local terms energy: -132.214362 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -496.384323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603664 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.429 local terms energy: -165.371595 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.116 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -470.863366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047880 (E_RNA) where: Base-Base interactions energy: -298.784 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.523 local terms energy: -171.740196 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -44.664 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -428.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.421879 (E_RNA) where: Base-Base interactions energy: -285.686 where: short stacking energy: -123.805 Base-Backbone interact. energy: 0.514 local terms energy: -144.250109 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -35.546 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -444.366627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.749340 (E_RNA) where: Base-Base interactions energy: -305.615 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.016 local terms energy: -139.117865 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -37.229 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -410.034890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.034890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680834 (E_RNA) where: Base-Base interactions energy: -274.453 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.028 local terms energy: -136.200594 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -418.631357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.631357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.214438 (E_RNA) where: Base-Base interactions energy: -273.264 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.014 local terms energy: -145.936773 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -35.656 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -358.296083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.184915 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -96.049 Base-Backbone interact. energy: 0.975 local terms energy: -124.905759 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -353.888263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.353447 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -108.619 Base-Backbone interact. energy: 0.851 local terms energy: -117.254306 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -349.378350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.378350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.721379 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.243 local terms energy: -118.713472 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -341.620709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.620709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.916305 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.043 local terms energy: -114.217886 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -30.943 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -487.622651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827529 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.039 local terms energy: -161.930169 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -454.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.591564 (E_RNA) where: Base-Base interactions energy: -293.975 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.945 local terms energy: -159.671930 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -46.092 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -464.047158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.224214 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.454 local terms energy: -152.781271 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -41.461 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: 267 Temperature: 1.050000 Total energy: -444.824960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.525825 (E_RNA) where: Base-Base interactions energy: -304.562 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.112 local terms energy: -140.852123 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -433.922113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.922113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.199707 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.011 local terms energy: -149.319044 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -381.343800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656931 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.535 local terms energy: -132.066249 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -26.251 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -390.202214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874644 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.778 local terms energy: -133.029884 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -369.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.979427 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.540 local terms energy: -121.576435 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -350.388693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.388693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.853756 (E_RNA) where: Base-Base interactions energy: -235.602 where: short stacking energy: -103.807 Base-Backbone interact. energy: -1.302 local terms energy: -114.949325 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -334.124869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.124869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.437960 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -91.874 Base-Backbone interact. energy: 1.389 local terms energy: -120.421213 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -23.094 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -451.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.896125 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.024 local terms energy: -152.989063 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -490.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789617 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.117 local terms energy: -164.274585 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.163 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -462.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314944 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -143.481 Base-Backbone interact. energy: 0.339 local terms energy: -150.273625 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -44.590 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -460.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.765740 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.444 local terms energy: -157.445634 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -43.076 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: 268 Temperature: 1.100000 Total energy: -404.593088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.593088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.038034 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -125.757 Base-Backbone interact. energy: 0.400 local terms energy: -143.680886 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -23.393 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -396.596226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.880577 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -125.000 Base-Backbone interact. energy: 0.838 local terms energy: -120.309109 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -409.978565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.978565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.138159 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -114.004 Base-Backbone interact. energy: 0.370 local terms energy: -139.312579 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.123 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -379.104654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532858 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.542 local terms energy: -115.886492 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -31.951 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -336.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.872325 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.178 local terms energy: -106.431856 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -338.095158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.095158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628296 (E_RNA) where: Base-Base interactions energy: -226.502 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.151 local terms energy: -111.975146 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -465.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.135457 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.021 local terms energy: -154.975725 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.615 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -470.589070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710455 (E_RNA) where: Base-Base interactions energy: -307.723 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.728 local terms energy: -163.259166 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -472.098884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.098884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140175 (E_RNA) where: Base-Base interactions energy: -316.856 where: short stacking energy: -136.651 Base-Backbone interact. energy: -1.129 local terms energy: -154.155008 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -38.361 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -450.696842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.487277 (E_RNA) where: Base-Base interactions energy: -299.827 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.516 local terms energy: -151.144439 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -410.135597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.736412 (E_RNA) where: Base-Base interactions energy: -273.408 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.751 local terms energy: -136.577499 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -399.078147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.925022 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.960 local terms energy: -134.111031 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -387.861480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.861480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030047 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.196 local terms energy: -138.302658 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -394.755827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.755827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078622 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.562 local terms energy: -132.866908 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -37.560 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -353.308050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769464 (E_RNA) where: Base-Base interactions energy: -229.586 where: short stacking energy: -108.518 Base-Backbone interact. energy: 0.405 local terms energy: -124.588382 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -25.530 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -346.577152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.577152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.326606 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -100.264 Base-Backbone interact. energy: -0.312 local terms energy: -121.146801 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.253 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -491.188623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.188623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.706638 (E_RNA) where: Base-Base interactions energy: -327.642 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.900 local terms energy: -163.164706 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -450.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.809645 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.055 local terms energy: -147.613556 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -448.318962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.318962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434520 (E_RNA) where: Base-Base interactions energy: -302.417 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.203 local terms energy: -145.815137 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -44.178 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -451.033478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.033478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879076 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.814 local terms energy: -155.233648 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -430.678080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.678080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.234097 (E_RNA) where: Base-Base interactions energy: -295.982 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.092 local terms energy: -135.159424 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -402.638119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.638119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.065293 (E_RNA) where: Base-Base interactions energy: -260.678 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.079 local terms energy: -142.308298 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.052 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -381.222536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.307208 (E_RNA) where: Base-Base interactions energy: -253.219 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.843 local terms energy: -127.245397 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -26.563 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -365.181935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.627962 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.195 local terms energy: -130.268358 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -361.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.114720 (E_RNA) where: Base-Base interactions energy: -234.180 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.213 local terms energy: -127.722189 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -307.662671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.662671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.447488 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -86.828 Base-Backbone interact. energy: -1.396 local terms energy: -113.965684 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -490.049797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.171293 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.387 local terms energy: -163.617832 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -455.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.849910 (E_RNA) where: Base-Base interactions energy: -306.908 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.385 local terms energy: -148.557858 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -41.900 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -422.168773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.168773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636490 (E_RNA) where: Base-Base interactions energy: -281.375 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.149 local terms energy: -141.112644 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -32.767 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -450.116010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.478655 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.168 local terms energy: -141.628389 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -39.400 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -409.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.603422 (E_RNA) where: Base-Base interactions energy: -273.553 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.231 local terms energy: -135.819628 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -39.202 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -384.071657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222071 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.841 local terms energy: -121.859307 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -375.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737060 (E_RNA) where: Base-Base interactions energy: -240.401 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.286 local terms energy: -135.049360 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -359.539524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.113950 (E_RNA) where: Base-Base interactions energy: -231.945 where: short stacking energy: -92.580 Base-Backbone interact. energy: -1.269 local terms energy: -126.899613 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -29.127 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -376.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907478 (E_RNA) where: Base-Base interactions energy: -244.343 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.356 local terms energy: -132.208511 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -29.395 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -362.262895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.262895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.400194 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -112.015 Base-Backbone interact. energy: 2.928 local terms energy: -128.865483 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -494.049287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211039 (E_RNA) where: Base-Base interactions energy: -319.537 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.280 local terms energy: -174.393331 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -46.447 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -464.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.777456 (E_RNA) where: Base-Base interactions energy: -313.993 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.222 local terms energy: -151.562416 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -446.289993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.289993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.541257 (E_RNA) where: Base-Base interactions energy: -302.489 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.068 local terms energy: -143.984056 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.443 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -438.546387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865946 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.268 local terms energy: -144.551106 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -422.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.350521 (E_RNA) where: Base-Base interactions energy: -288.743 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.380 local terms energy: -135.227168 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -381.700778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.971373 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -109.541 Base-Backbone interact. energy: -0.099 local terms energy: -133.696877 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -30.620 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -383.045902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.045902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389872 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.477 local terms energy: -127.677895 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -31.287 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -370.745399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.250398 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.181 local terms energy: -136.544925 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.419 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -352.306444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.341231 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -103.975 Base-Backbone interact. energy: -1.145 local terms energy: -115.287158 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 4.035 (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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -337.855690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.855690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.368756 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.373 local terms energy: -109.160470 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -493.700841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999040 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.102 local terms energy: -163.764772 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -44.908 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -464.446190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.618498 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -143.568 Base-Backbone interact. energy: 1.230 local terms energy: -160.664761 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -42.279 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -462.141000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142306 (E_RNA) where: Base-Base interactions energy: -311.954 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.526 local terms energy: -149.663132 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -45.598 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -420.521603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.521603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.732229 (E_RNA) where: Base-Base interactions energy: -275.158 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.376 local terms energy: -145.198239 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -37.519 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -429.593722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359666 (E_RNA) where: Base-Base interactions energy: -297.262 where: short stacking energy: -130.336 Base-Backbone interact. energy: 0.176 local terms energy: -133.273511 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -387.052279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.052279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.808970 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -99.422 Base-Backbone interact. energy: -0.218 local terms energy: -136.487653 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -392.998769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378771 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -120.316 Base-Backbone interact. energy: 0.009 local terms energy: -126.867297 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -30.188 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -368.130451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.225840 (E_RNA) where: Base-Base interactions energy: -244.045 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.353 local terms energy: -123.828010 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -374.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.181715 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -110.182 Base-Backbone interact. energy: -1.547 local terms energy: -109.207632 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -32.604 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -353.454819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.454819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.997673 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.778 local terms energy: -120.592669 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -488.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892837 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.293 local terms energy: -171.795643 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -484.989438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.212743 (E_RNA) where: Base-Base interactions energy: -324.139 where: short stacking energy: -147.481 Base-Backbone interact. energy: -1.048 local terms energy: -160.025518 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -45.899 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -444.630433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.630433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.817928 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.585 local terms energy: -147.075554 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -36.537 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: 274 Temperature: 1.050000 Total energy: -410.493960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.904842 (E_RNA) where: Base-Base interactions energy: -275.189 where: short stacking energy: -118.770 Base-Backbone interact. energy: -1.210 local terms energy: -134.505854 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -447.970180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.970180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.276889 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.850 local terms energy: -147.318516 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -42.608 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -393.614998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018876 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -115.649 Base-Backbone interact. energy: 0.791 local terms energy: -126.742281 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -369.251130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.779629 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -91.972 Base-Backbone interact. energy: 0.425 local terms energy: -135.461337 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -386.039950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188883 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.062 local terms energy: -134.004507 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -362.588350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088935 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -103.664 Base-Backbone interact. energy: 1.031 local terms energy: -106.445308 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -344.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.021937 (E_RNA) where: Base-Base interactions energy: -226.095 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.643 local terms energy: -118.283596 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -27.517 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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -489.126912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.198093 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.410 local terms energy: -167.957802 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.980 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -451.598617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.710625 (E_RNA) where: Base-Base interactions energy: -299.206 where: short stacking energy: -129.116 Base-Backbone interact. energy: 2.248 local terms energy: -154.752525 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.132 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: 275 Temperature: 1.000000 Total energy: -474.088065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.088065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.537799 (E_RNA) where: Base-Base interactions energy: -316.442 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.170 local terms energy: -157.926095 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -448.906603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.906603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.988540 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.026 local terms energy: -154.049619 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.036 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -395.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209028 (E_RNA) where: Base-Base interactions energy: -268.098 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.084 local terms energy: -128.026750 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -400.037841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.338299 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.071 local terms energy: -136.991676 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -35.617 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -394.632909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.971296 (E_RNA) where: Base-Base interactions energy: -273.646 where: short stacking energy: -116.441 Base-Backbone interact. energy: 0.652 local terms energy: -121.977851 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.643 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -375.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503310 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.949 local terms energy: -129.817495 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -356.767207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.767207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.568140 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -95.795 Base-Backbone interact. energy: -0.403 local terms energy: -112.752164 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -350.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.502757 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -89.276 Base-Backbone interact. energy: -1.416 local terms energy: -122.763377 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -32.265 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -483.581325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301693 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.222 local terms energy: -163.628356 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.585 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -464.280368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.494661 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.348 local terms energy: -157.599857 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.317 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -460.007290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195031 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.725 local terms energy: -153.411033 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -440.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.017152 (E_RNA) where: Base-Base interactions energy: -287.743 where: short stacking energy: -128.636 Base-Backbone interact. energy: -1.008 local terms energy: -152.265887 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -418.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.130864 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -126.661 Base-Backbone interact. energy: 0.070 local terms energy: -146.710347 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.028 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -383.831393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.831393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431945 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.343 local terms energy: -128.107920 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -391.092628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.232782 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.104 local terms energy: -128.135256 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -34.276 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -367.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.836609 (E_RNA) where: Base-Base interactions energy: -259.330 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.348 local terms energy: -108.158704 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -22.316 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -368.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616186 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -96.097 Base-Backbone interact. energy: 0.020 local terms energy: -133.436162 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -26.873 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -340.782962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.139146 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.047 local terms energy: -110.627538 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -491.888633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515539 (E_RNA) where: Base-Base interactions energy: -334.287 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.042 local terms energy: -158.187101 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -477.990116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059801 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.315 local terms energy: -144.625878 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.501 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -448.733647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.733647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.265059 (E_RNA) where: Base-Base interactions energy: -297.827 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.044 local terms energy: -151.394726 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.425 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -432.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749491 (E_RNA) where: Base-Base interactions energy: -291.013 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.489 local terms energy: -141.248013 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -32.618 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -393.583033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.583033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.823409 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.332 local terms energy: -128.760308 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -433.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.565202 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.089 local terms energy: -153.466556 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -41.997 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: 277 Temperature: 1.200000 Total energy: -385.222924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497358 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -101.134 Base-Backbone interact. energy: -1.016 local terms energy: -130.156906 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -29.208 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -362.029412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.353639 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -95.946 Base-Backbone interact. energy: 0.402 local terms energy: -125.479645 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -339.592255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.433167 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.265 local terms energy: -112.514210 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -358.833751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.833751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.451236 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -99.856 Base-Backbone interact. energy: 1.136 local terms energy: -128.602125 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -26.286 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -498.948127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044201 (E_RNA) where: Base-Base interactions energy: -338.230 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.959 local terms energy: -159.855331 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -51.170 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: 278 Temperature: 0.950000 Total energy: -485.944060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084832 (E_RNA) where: Base-Base interactions energy: -322.329 where: short stacking energy: -146.971 Base-Backbone interact. energy: 1.331 local terms energy: -165.086537 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -440.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.948429 (E_RNA) where: Base-Base interactions energy: -291.195 where: short stacking energy: -129.833 Base-Backbone interact. energy: 0.900 local terms energy: -150.653808 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -448.748501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.748501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.900080 (E_RNA) where: Base-Base interactions energy: -301.827 where: short stacking energy: -122.097 Base-Backbone interact. energy: 0.799 local terms energy: -147.872425 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -414.882247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669330 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -122.579 Base-Backbone interact. energy: -1.384 local terms energy: -145.232833 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -398.999474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.999474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661251 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.717 local terms energy: -136.230360 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -406.318096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.318096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.840050 (E_RNA) where: Base-Base interactions energy: -273.358 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.353 local terms energy: -133.129024 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -375.576184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.576184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.141562 (E_RNA) where: Base-Base interactions energy: -241.540 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.888 local terms energy: -133.713591 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -26.676 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -361.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.492934 (E_RNA) where: Base-Base interactions energy: -249.917 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.787 local terms energy: -111.788923 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -360.696261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.604476 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -97.515 Base-Backbone interact. energy: -1.816 local terms energy: -132.480634 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -506.887215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.105382 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.986 local terms energy: -170.587851 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.287 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -457.677427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.677427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.908414 (E_RNA) where: Base-Base interactions energy: -306.078 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.155 local terms energy: -151.674934 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -42.264 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -475.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424873 (E_RNA) where: Base-Base interactions energy: -327.678 where: short stacking energy: -145.270 Base-Backbone interact. energy: -1.272 local terms energy: -146.474650 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.207 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -458.832111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303053 (E_RNA) where: Base-Base interactions energy: -303.814 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.111 local terms energy: -155.377600 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -405.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.362139 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.218 local terms energy: -138.895929 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -33.006 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -406.972697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.972697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.418559 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.491 local terms energy: -139.776100 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -402.743004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.743004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.459900 (E_RNA) where: Base-Base interactions energy: -268.423 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.840 local terms energy: -135.196831 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -33.407 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -367.602859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.851804 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.115 local terms energy: -127.983986 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -29.521 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -320.537418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227595 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.260 local terms energy: -95.980064 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -366.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118218 (E_RNA) where: Base-Base interactions energy: -235.966 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.375 local terms energy: -130.777269 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -477.659053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.659053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963735 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.262 local terms energy: -158.397901 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -45.369 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -492.623105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.735287 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.180 local terms energy: -155.730979 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -48.282 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: 280 Temperature: 1.000000 Total energy: -460.818754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.818754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.938379 (E_RNA) where: Base-Base interactions energy: -310.139 where: short stacking energy: -129.524 Base-Backbone interact. energy: -1.001 local terms energy: -149.798193 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -37.768 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: 280 Temperature: 1.050000 Total energy: -464.250234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.574719 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.173 local terms energy: -153.442891 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -417.692946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.692946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.062363 (E_RNA) where: Base-Base interactions energy: -285.068 where: short stacking energy: -134.738 Base-Backbone interact. energy: 2.069 local terms energy: -135.062983 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -35.435 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -401.108309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.522343 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.266 local terms energy: -143.645389 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -409.924245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.275597 (E_RNA) where: Base-Base interactions energy: -274.204 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.709 local terms energy: -136.363267 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -377.779866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.779866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.753985 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.822 local terms energy: -118.049174 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -355.007464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.602548 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -102.644 Base-Backbone interact. energy: -0.553 local terms energy: -130.653563 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -315.408717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.890587 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -86.817 Base-Backbone interact. energy: -1.852 local terms energy: -106.273739 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -481.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.205965 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.573 local terms energy: -154.626531 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -41.920 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -483.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322955 (E_RNA) where: Base-Base interactions energy: -321.288 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.019 local terms energy: -162.015143 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.789 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -442.090178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.090178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549891 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -134.460 Base-Backbone interact. energy: -1.823 local terms energy: -148.755276 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -447.044197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.044197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750737 (E_RNA) where: Base-Base interactions energy: -301.406 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.432 local terms energy: -145.912896 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -415.999622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.999622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207605 (E_RNA) where: Base-Base interactions energy: -279.668 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.884 local terms energy: -135.655572 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -33.140 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -391.288873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.288873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.531610 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -111.254 Base-Backbone interact. energy: -1.111 local terms energy: -128.918697 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -30.709 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -393.883682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.661075 (E_RNA) where: Base-Base interactions energy: -260.405 where: short stacking energy: -112.709 Base-Backbone interact. energy: -0.337 local terms energy: -134.919216 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -365.073182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.014342 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -99.526 Base-Backbone interact. energy: 1.287 local terms energy: -118.245849 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -329.170635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.572788 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.552 local terms energy: -108.971805 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -23.078 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -326.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583230 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.246 local terms energy: -99.515968 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -22.638 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -480.072098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.309664 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.896 local terms energy: -144.971496 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -475.495200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663532 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.636 local terms energy: -157.297786 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.597 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -474.537099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.537099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622810 (E_RNA) where: Base-Base interactions energy: -315.932 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.636 local terms energy: -158.054769 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -424.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872809 (E_RNA) where: Base-Base interactions energy: -279.255 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.582 local terms energy: -146.035499 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.206 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -435.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962768 (E_RNA) where: Base-Base interactions energy: -290.068 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.110 local terms energy: -145.784934 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -390.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.451438 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.130 local terms energy: -128.399761 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -392.355983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.355983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.551282 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.677 local terms energy: -132.428206 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -29.864 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -359.655821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.655821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.258158 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -104.178 Base-Backbone interact. energy: -0.456 local terms energy: -120.944678 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -351.928899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282418 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.333 local terms energy: -124.770266 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -28.815 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -355.362587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649581 (E_RNA) where: Base-Base interactions energy: -238.672 where: short stacking energy: -97.477 Base-Backbone interact. energy: 0.077 local terms energy: -117.054556 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -477.374242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.978247 (E_RNA) where: Base-Base interactions energy: -318.349 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.973 local terms energy: -160.602324 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -476.064486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.064486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.330208 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -131.475 Base-Backbone interact. energy: -1.026 local terms energy: -155.154848 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -468.225983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.225983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337393 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.554 local terms energy: -153.365381 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.216 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -434.846859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.096528 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.107 local terms energy: -150.639792 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -35.310 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -412.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.720991 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.255 local terms energy: -143.141423 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -35.138 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -388.591058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783561 (E_RNA) where: Base-Base interactions energy: -247.630 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.288 local terms energy: -141.865195 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -399.923433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.923433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247053 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -105.364 Base-Backbone interact. energy: -0.707 local terms energy: -140.528149 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -352.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.049475 (E_RNA) where: Base-Base interactions energy: -232.166 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.420 local terms energy: -120.463355 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -355.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829559 (E_RNA) where: Base-Base interactions energy: -229.342 where: short stacking energy: -107.331 Base-Backbone interact. energy: 0.360 local terms energy: -126.847060 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -25.150 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: 283 Temperature: 1.350000 Total energy: -332.367869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771491 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -84.888 Base-Backbone interact. energy: 0.160 local terms energy: -116.812972 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -23.883 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: 284 Temperature: 0.900000 Total energy: -491.278915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.278915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397680 (E_RNA) where: Base-Base interactions energy: -333.282 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.019 local terms energy: -158.096617 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -42.070 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -469.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118922 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.041 local terms energy: -151.163884 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -46.493 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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -469.972438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.972438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227039 (E_RNA) where: Base-Base interactions energy: -327.488 where: short stacking energy: -147.878 Base-Backbone interact. energy: -1.061 local terms energy: -141.678233 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.582 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -439.431164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.941074 (E_RNA) where: Base-Base interactions energy: -296.379 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.283 local terms energy: -143.279564 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -34.170 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -410.716128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.716128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465617 (E_RNA) where: Base-Base interactions energy: -264.114 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.199 local terms energy: -147.152262 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -33.797 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -403.962544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.962544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.192163 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -114.022 Base-Backbone interact. energy: 0.258 local terms energy: -129.404158 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -409.136385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.136385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.691889 (E_RNA) where: Base-Base interactions energy: -286.955 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.099 local terms energy: -122.637694 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -363.943919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.340062 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.759 local terms energy: -129.746037 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -338.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679131 (E_RNA) where: Base-Base interactions energy: -213.253 where: short stacking energy: -88.906 Base-Backbone interact. energy: 4.038 local terms energy: -130.464143 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -21.986 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -357.734865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.402948 (E_RNA) where: Base-Base interactions energy: -223.815 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.850 local terms energy: -133.738105 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -502.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901029 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.010 local terms energy: -163.399074 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.277 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -478.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.759556 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.039 local terms energy: -157.383451 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -42.810 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -441.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.353901 (E_RNA) where: Base-Base interactions energy: -294.635 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.756 local terms energy: -145.963302 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -41.920 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -421.974285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.439608 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.618 local terms energy: -134.896830 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.215 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -415.264520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.264520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704066 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.252 local terms energy: -136.637418 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -34.269 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -411.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.706453 (E_RNA) where: Base-Base interactions energy: -276.974 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.200 local terms energy: -134.531936 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.425 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -387.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835027 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -117.381 Base-Backbone interact. energy: -1.151 local terms energy: -127.883986 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -36.454 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -388.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089460 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -106.261 Base-Backbone interact. energy: 0.756 local terms energy: -115.704256 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -32.951 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: 285 Temperature: 1.300000 Total energy: -365.054298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.054298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195117 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.330 local terms energy: -121.263376 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -31.415 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -344.517494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.517494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.436970 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -96.929 Base-Backbone interact. energy: 0.376 local terms energy: -117.859112 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -493.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.743045 (E_RNA) where: Base-Base interactions energy: -342.574 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.081 local terms energy: -152.088096 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -490.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.131763 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.168 local terms energy: -168.270038 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -456.139622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.505713 (E_RNA) where: Base-Base interactions energy: -299.548 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.184 local terms energy: -156.773794 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -459.324216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370500 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.009 local terms energy: -147.377746 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -43.198 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -425.948201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.948201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.041275 (E_RNA) where: Base-Base interactions energy: -286.527 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.915 local terms energy: -138.599596 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -33.681 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -405.233410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.233410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503391 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.074 local terms energy: -131.725673 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -35.031 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: 286 Temperature: 1.200000 Total energy: -394.214117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.214117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.412011 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -111.335 Base-Backbone interact. energy: -1.072 local terms energy: -127.535278 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.775 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -364.712400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.712400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.781018 (E_RNA) where: Base-Base interactions energy: -240.652 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.466 local terms energy: -123.662877 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -346.917915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.917915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.987150 (E_RNA) where: Base-Base interactions energy: -215.639 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.027 local terms energy: -132.321595 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -355.782083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.782083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.162950 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.875 local terms energy: -115.512180 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -495.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880608 (E_RNA) where: Base-Base interactions energy: -328.756 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.358 local terms energy: -166.765897 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -495.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923352 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.047 local terms energy: -174.592043 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -452.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106378 (E_RNA) where: Base-Base interactions energy: -295.907 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.177 local terms energy: -156.022072 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -430.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.081037 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.189 local terms energy: -137.773572 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -41.942 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -406.919861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.976133 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.324 local terms energy: -135.574253 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -32.223 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -385.854669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.668312 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.904 local terms energy: -117.934095 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -29.770 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -417.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.588824 (E_RNA) where: Base-Base interactions energy: -271.599 where: short stacking energy: -122.210 Base-Backbone interact. energy: -1.369 local terms energy: -144.620808 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.154 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -374.983920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193961 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -115.610 Base-Backbone interact. energy: -1.854 local terms energy: -113.545174 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -34.461 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: 287 Temperature: 1.300000 Total energy: -371.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597881 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.285 local terms energy: -112.498450 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -360.867279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.867279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.073175 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.545 local terms energy: -128.893601 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -34.233 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -499.337406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.337406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526239 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -144.226 Base-Backbone interact. energy: -1.645 local terms energy: -167.520020 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.147 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -480.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.734395 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -150.955 Base-Backbone interact. energy: -1.189 local terms energy: -164.163341 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -462.389381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.389381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871518 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -128.121 Base-Backbone interact. energy: 0.479 local terms energy: -149.123061 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.794 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: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -411.098681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.098681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.854036 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.158 local terms energy: -142.522326 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -451.516010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.516010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.781789 (E_RNA) where: Base-Base interactions energy: -305.583 where: short stacking energy: -135.637 Base-Backbone interact. energy: 0.081 local terms energy: -146.279288 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -389.657482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.657482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975587 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -113.054 Base-Backbone interact. energy: -1.462 local terms energy: -141.649903 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -34.170 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -399.295992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.295992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630178 (E_RNA) where: Base-Base interactions energy: -261.071 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.264 local terms energy: -139.294922 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.673 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: 288 Temperature: 1.250000 Total energy: -389.762616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.762616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.129861 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -109.936 Base-Backbone interact. energy: 0.372 local terms energy: -134.995684 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -377.179382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.179382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523608 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -117.648 Base-Backbone interact. energy: 1.060 local terms energy: -124.266238 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -340.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.250130 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -105.092 Base-Backbone interact. energy: -1.794 local terms energy: -104.344793 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -28.381 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -499.946358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.946358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479249 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.313 local terms energy: -166.358795 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -481.959113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974324 (E_RNA) where: Base-Base interactions energy: -308.569 where: short stacking energy: -141.724 Base-Backbone interact. energy: -1.138 local terms energy: -172.267390 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.148 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -467.819622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864054 (E_RNA) where: Base-Base interactions energy: -311.105 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.623 local terms energy: -156.135927 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -45.326 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -424.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.785958 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -125.284 Base-Backbone interact. energy: -0.201 local terms energy: -137.300039 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -38.800 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -414.157171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.157171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.503650 (E_RNA) where: Base-Base interactions energy: -280.542 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.891 local terms energy: -133.070144 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -33.470 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -405.567846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.567846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.873923 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -124.288 Base-Backbone interact. energy: -1.638 local terms energy: -130.101386 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -37.625 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -373.168541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139254 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.358 local terms energy: -133.153397 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -371.563056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975656 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.402 local terms energy: -120.065139 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.609 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -365.576027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.652846 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -109.873 Base-Backbone interact. energy: 1.084 local terms energy: -128.378483 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 5.077 (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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -315.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174230 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.336 local terms energy: -111.735863 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -497.597271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.687048 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.648 local terms energy: -158.628623 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.769 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -479.231443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964372 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.245 local terms energy: -154.453163 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -454.445877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.445877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.733506 (E_RNA) where: Base-Base interactions energy: -301.068 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.347 local terms energy: -153.318658 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -43.272 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -438.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.303908 (E_RNA) where: Base-Base interactions energy: -295.460 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.914 local terms energy: -142.929692 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -44.038 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -447.997956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.997956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.180587 (E_RNA) where: Base-Base interactions energy: -307.058 where: short stacking energy: -143.100 Base-Backbone interact. energy: -1.149 local terms energy: -139.973691 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -45.630 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -383.377220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.377220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606222 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.664 local terms energy: -138.085898 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -31.363 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -393.337465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.337465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.020448 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -113.916 Base-Backbone interact. energy: 0.024 local terms energy: -132.527629 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -360.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.311498 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.608 local terms energy: -126.105752 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -370.699509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.699509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.154087 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.604 local terms energy: -124.910653 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -28.900 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -331.165023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.165023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517102 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -85.551 Base-Backbone interact. energy: -1.682 local terms energy: -98.940786 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -12.811 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -493.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.879098 (E_RNA) where: Base-Base interactions energy: -329.754 where: short stacking energy: -152.848 Base-Backbone interact. energy: -1.138 local terms energy: -162.987127 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -44.985 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -482.368561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984612 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.005 local terms energy: -159.809701 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -471.024474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.024474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.150377 (E_RNA) where: Base-Base interactions energy: -316.498 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.295 local terms energy: -154.357966 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -43.771 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -450.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.246879 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.809 local terms energy: -147.112788 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -43.965 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -421.884416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.387533 (E_RNA) where: Base-Base interactions energy: -283.454 where: short stacking energy: -125.203 Base-Backbone interact. energy: -0.106 local terms energy: -138.828133 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -39.825 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -403.506743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.854458 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.139 local terms energy: -135.265661 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.569 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -368.782166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.782166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.197829 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.148 local terms energy: -127.445579 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.010 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -370.950065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.409203 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.105 local terms energy: -129.956538 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -363.357900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.357900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722113 (E_RNA) where: Base-Base interactions energy: -241.640 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.153 local terms energy: -121.928567 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.029 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -346.358810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.358810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.105218 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.497 local terms energy: -104.111251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -25.909 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -488.978793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.174625 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -147.840 Base-Backbone interact. energy: 0.200 local terms energy: -166.179742 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -479.897926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.936844 (E_RNA) where: Base-Base interactions energy: -318.080 where: short stacking energy: -140.742 Base-Backbone interact. energy: 0.460 local terms energy: -162.317079 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -45.339 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -461.057281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.057281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484877 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.581 local terms energy: -162.011716 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -457.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.569656 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.566 local terms energy: -157.341992 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -45.089 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -429.721644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.721644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.901455 (E_RNA) where: Base-Base interactions energy: -291.512 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.022 local terms energy: -138.367377 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -407.253208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.253208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.924454 (E_RNA) where: Base-Base interactions energy: -272.105 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.227 local terms energy: -135.591733 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -384.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713885 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.119 local terms energy: -143.099211 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -376.587132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.587132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.027226 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.159 local terms energy: -121.232577 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -355.304209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.304209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.766395 (E_RNA) where: Base-Base interactions energy: -234.467 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.187 local terms energy: -121.112457 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -27.758 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -352.482943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.482943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.476845 (E_RNA) where: Base-Base interactions energy: -226.025 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.383 local terms energy: -127.068822 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -496.125027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267142 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.106 local terms energy: -156.411484 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.824 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -455.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844246 (E_RNA) where: Base-Base interactions energy: -311.170 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.538 local terms energy: -144.136713 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -38.015 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -470.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714809 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.186 local terms energy: -151.720435 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -438.826287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.338689 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -136.713 Base-Backbone interact. energy: 0.115 local terms energy: -129.959329 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -405.149596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.149596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789001 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -116.304 Base-Backbone interact. energy: 1.056 local terms energy: -144.041441 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -34.432 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -401.822690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035355 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.586 local terms energy: -138.086585 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.403 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -391.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687313 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -119.552 Base-Backbone interact. energy: -1.686 local terms energy: -136.230507 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -366.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259669 (E_RNA) where: Base-Base interactions energy: -233.538 where: short stacking energy: -98.802 Base-Backbone interact. energy: -1.668 local terms energy: -132.052679 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -364.023193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644528 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.472 local terms energy: -123.514869 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -349.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.713009 (E_RNA) where: Base-Base interactions energy: -227.638 where: short stacking energy: -99.071 Base-Backbone interact. energy: 1.892 local terms energy: -123.967778 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -33.975 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: 294 Temperature: 0.900000 Total energy: -495.256040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949122 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -143.783 Base-Backbone interact. energy: 0.893 local terms energy: -173.527158 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -458.744204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.779368 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.482 local terms energy: -152.877936 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -478.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367174 (E_RNA) where: Base-Base interactions energy: -319.796 where: short stacking energy: -142.473 Base-Backbone interact. energy: 0.970 local terms energy: -159.540694 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -436.859439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.128188 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.915 local terms energy: -131.836012 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -31.446 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: 294 Temperature: 1.100000 Total energy: -419.046500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376551 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -128.696 Base-Backbone interact. energy: 0.255 local terms energy: -148.354193 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.304 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -385.140787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572090 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -113.292 Base-Backbone interact. energy: 1.023 local terms energy: -138.947997 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -393.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.081851 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -120.969 Base-Backbone interact. energy: 0.322 local terms energy: -135.517295 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -31.099 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: 294 Temperature: 1.250000 Total energy: -369.557529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.557529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718941 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -106.560 Base-Backbone interact. energy: -0.265 local terms energy: -134.828868 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -361.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640235 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -103.506 Base-Backbone interact. energy: 0.088 local terms energy: -118.247305 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -31.511 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -347.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.550343 (E_RNA) where: Base-Base interactions energy: -221.096 where: short stacking energy: -100.620 Base-Backbone interact. energy: -0.273 local terms energy: -127.181076 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -26.322 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -494.334949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422211 (E_RNA) where: Base-Base interactions energy: -339.462 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.317 local terms energy: -154.642928 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -491.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.785333 (E_RNA) where: Base-Base interactions energy: -321.347 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.157 local terms energy: -170.281336 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.823 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: 295 Temperature: 1.000000 Total energy: -451.777014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.087596 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.736 local terms energy: -148.618423 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -40.460 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -429.350970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.350970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450653 (E_RNA) where: Base-Base interactions energy: -293.978 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.117 local terms energy: -135.355366 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.361 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -420.295948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.295948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.455775 (E_RNA) where: Base-Base interactions energy: -282.147 where: short stacking energy: -125.831 Base-Backbone interact. energy: 0.319 local terms energy: -138.627697 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -36.942 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: 295 Temperature: 1.150000 Total energy: -414.243036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.785329 (E_RNA) where: Base-Base interactions energy: -269.232 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.690 local terms energy: -144.863040 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -37.341 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -373.863918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.863918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283937 (E_RNA) where: Base-Base interactions energy: -248.977 where: short stacking energy: -103.842 Base-Backbone interact. energy: 8.885 local terms energy: -134.191845 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -27.787 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -369.250332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.250332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493468 (E_RNA) where: Base-Base interactions energy: -252.298 where: short stacking energy: -108.081 Base-Backbone interact. energy: 0.593 local terms energy: -117.788486 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.378 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -328.860561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.860561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.581799 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.021 local terms energy: -112.484510 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -368.176254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.176254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845737 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.880 local terms energy: -123.856768 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -489.326971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.326971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739873 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -145.151 Base-Backbone interact. energy: -1.334 local terms energy: -152.116546 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -44.111 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -484.932583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105538 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -150.448 Base-Backbone interact. energy: -2.062 local terms energy: -155.114955 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -443.044611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.452412 (E_RNA) where: Base-Base interactions energy: -303.637 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.107 local terms energy: -139.707978 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -39.773 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -444.868418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.210043 (E_RNA) where: Base-Base interactions energy: -297.050 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.728 local terms energy: -147.432117 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.837 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -408.224600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.224600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794250 (E_RNA) where: Base-Base interactions energy: -282.201 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.125 local terms energy: -126.468132 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -414.498839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.498839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.969714 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.099 local terms energy: -141.553343 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -397.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032021 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.943 local terms energy: -134.425721 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -367.498453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.763005 (E_RNA) where: Base-Base interactions energy: -230.396 where: short stacking energy: -101.747 Base-Backbone interact. energy: -0.279 local terms energy: -137.087765 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -26.703 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -340.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.926611 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.791 local terms energy: -122.485536 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -21.111 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -345.424727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.424727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956908 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -100.318 Base-Backbone interact. energy: 1.000 local terms energy: -118.666937 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -491.353077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536155 (E_RNA) where: Base-Base interactions energy: -328.659 where: short stacking energy: -151.286 Base-Backbone interact. energy: -1.180 local terms energy: -161.696494 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -45.542 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -474.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481216 (E_RNA) where: Base-Base interactions energy: -321.351 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.665 local terms energy: -152.464927 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.754 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -451.626127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.626127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.948138 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.295 local terms energy: -154.768068 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.340 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -441.899737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.899737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.265573 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.107 local terms energy: -141.953831 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -422.248502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.248502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592514 (E_RNA) where: Base-Base interactions energy: -274.254 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.143 local terms energy: -150.195617 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -410.114601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.114601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.307370 (E_RNA) where: Base-Base interactions energy: -268.332 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.296 local terms energy: -141.679970 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -33.464 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -389.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321968 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.734 local terms energy: -131.094001 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -364.533364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.697322 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -105.250 Base-Backbone interact. energy: -0.753 local terms energy: -110.190696 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -364.966984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420748 (E_RNA) where: Base-Base interactions energy: -241.936 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.783 local terms energy: -122.702356 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -341.194429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.194429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424462 (E_RNA) where: Base-Base interactions energy: -219.526 where: short stacking energy: -92.679 Base-Backbone interact. energy: -1.391 local terms energy: -120.507276 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.180 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -486.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.443218 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.778 local terms energy: -162.325094 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.823 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -479.998510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.359596 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.637 local terms energy: -159.823536 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -440.392840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.392840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.856523 (E_RNA) where: Base-Base interactions energy: -291.930 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.537 local terms energy: -148.389525 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -424.406340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.406340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629214 (E_RNA) where: Base-Base interactions energy: -283.305 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.166 local terms energy: -141.157359 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -424.037880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.037880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.183658 (E_RNA) where: Base-Base interactions energy: -271.990 where: short stacking energy: -125.206 Base-Backbone interact. energy: 2.402 local terms energy: -154.595976 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -35.758 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -416.172152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.172152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.115312 (E_RNA) where: Base-Base interactions energy: -279.698 where: short stacking energy: -124.681 Base-Backbone interact. energy: -1.056 local terms energy: -136.361373 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -379.465261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.465261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601710 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.679 local terms energy: -137.018529 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -33.741 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -380.709503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.757347 (E_RNA) where: Base-Base interactions energy: -252.507 where: short stacking energy: -104.833 Base-Backbone interact. energy: 0.311 local terms energy: -128.561240 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -361.213066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.460921 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -98.129 Base-Backbone interact. energy: 1.683 local terms energy: -119.849398 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -347.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.929940 (E_RNA) where: Base-Base interactions energy: -241.799 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.517 local terms energy: -105.613829 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -491.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.562629 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -148.855 Base-Backbone interact. energy: -1.453 local terms energy: -165.631945 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -43.270 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -460.387890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.571468 (E_RNA) where: Base-Base interactions energy: -308.932 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.318 local terms energy: -151.321411 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -41.648 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -444.403983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.201141 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.261 local terms energy: -149.990850 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -433.247327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.247327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.488158 (E_RNA) where: Base-Base interactions energy: -280.104 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.716 local terms energy: -152.668391 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.153 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -424.086703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.086703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.432591 (E_RNA) where: Base-Base interactions energy: -282.554 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.515 local terms energy: -141.363881 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -38.580 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -377.163546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.163546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585444 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -99.859 Base-Backbone interact. energy: 0.108 local terms energy: -123.342561 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -29.279 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -385.562244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278026 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.129 local terms energy: -133.682166 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -388.796018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399079 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -113.919 Base-Backbone interact. energy: -1.022 local terms energy: -130.395456 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -357.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.487948 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.916 local terms energy: -114.679537 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -347.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.108318 (E_RNA) where: Base-Base interactions energy: -224.243 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.314 local terms energy: -124.551350 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -485.522301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686547 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.263 local terms energy: -158.744635 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -45.271 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -456.895301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.895301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.365139 (E_RNA) where: Base-Base interactions energy: -308.436 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.663 local terms energy: -148.266260 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -40.087 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -443.753066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.753066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.132952 (E_RNA) where: Base-Base interactions energy: -300.781 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.065 local terms energy: -143.287107 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -445.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.417494 (E_RNA) where: Base-Base interactions energy: -297.413 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.127 local terms energy: -147.878012 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.188 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -421.145250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.145250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227500 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -123.465 Base-Backbone interact. energy: -0.167 local terms energy: -141.103478 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -404.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.776113 (E_RNA) where: Base-Base interactions energy: -268.968 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.839 local terms energy: -134.968542 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -413.489131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.489131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.869095 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.771 local terms energy: -142.660886 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -32.474 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -375.054101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.054101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.757631 (E_RNA) where: Base-Base interactions energy: -257.491 where: short stacking energy: -105.321 Base-Backbone interact. energy: 0.201 local terms energy: -118.467042 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -360.238926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.238926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733693 (E_RNA) where: Base-Base interactions energy: -233.849 where: short stacking energy: -108.020 Base-Backbone interact. energy: 3.423 local terms energy: -130.307045 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -336.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675013 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.152 local terms energy: -126.127710 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -485.057549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.057549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293696 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.956 local terms energy: -159.072860 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.910 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -442.904190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.904190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.376973 (E_RNA) where: Base-Base interactions energy: -299.994 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.159 local terms energy: -144.224000 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -463.810257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.810257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.307468 (E_RNA) where: Base-Base interactions energy: -304.978 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.103 local terms energy: -159.226583 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.845 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -433.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.552298 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -122.739 Base-Backbone interact. energy: -1.072 local terms energy: -147.922653 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -34.838 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -426.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.187930 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.340 local terms energy: -140.624125 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -402.672552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.672552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.930431 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.280 local terms energy: -146.962277 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -33.130 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -388.405803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900458 (E_RNA) where: Base-Base interactions energy: -257.986 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.206 local terms energy: -130.708740 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -385.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.764775 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.469 local terms energy: -126.131167 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -27.900 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -367.162271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.595617 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.107 local terms energy: -126.021617 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -33.244 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -332.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403818 (E_RNA) where: Base-Base interactions energy: -209.855 where: short stacking energy: -84.886 Base-Backbone interact. energy: -1.438 local terms energy: -122.111210 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -24.034 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -489.273783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604177 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.701 local terms energy: -168.385657 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -452.606441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.975637 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.017 local terms energy: -155.837362 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -41.691 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -450.353522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.517718 (E_RNA) where: Base-Base interactions energy: -299.440 where: short stacking energy: -132.739 Base-Backbone interact. energy: 1.202 local terms energy: -152.279358 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -432.420041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.602050 (E_RNA) where: Base-Base interactions energy: -285.262 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.329 local terms energy: -147.010579 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -36.512 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -401.675593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.675593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.028478 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -113.634 Base-Backbone interact. energy: -1.280 local terms energy: -137.024413 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -398.318876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.318876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.889890 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.239 local terms energy: -131.024873 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -37.216 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -382.056540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468763 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.338 local terms energy: -138.103471 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.663 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -372.374792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.532352 (E_RNA) where: Base-Base interactions energy: -245.866 where: short stacking energy: -109.851 Base-Backbone interact. energy: 1.105 local terms energy: -127.770960 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -37.373 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -373.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006954 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -95.630 Base-Backbone interact. energy: -2.004 local terms energy: -138.325577 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -26.201 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -332.628187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.628187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.053825 (E_RNA) where: Base-Base interactions energy: -226.039 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.062 local terms energy: -106.952113 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -28.303 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: 303 Temperature: 0.900000 Total energy: -484.971824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168879 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.142 local terms energy: -167.243225 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -465.911361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516625 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -134.294 Base-Backbone interact. energy: -1.005 local terms energy: -169.112013 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -458.697748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.697748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871295 (E_RNA) where: Base-Base interactions energy: -301.100 where: short stacking energy: -120.048 Base-Backbone interact. energy: -1.171 local terms energy: -156.600295 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -441.765575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.262697 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.248 local terms energy: -148.369813 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -38.305 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -409.230531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.495195 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -118.971 Base-Backbone interact. energy: -1.390 local terms energy: -142.058309 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -35.678 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -428.665669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.837585 (E_RNA) where: Base-Base interactions energy: -287.159 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.103 local terms energy: -142.575266 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -395.774062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.774062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.770082 (E_RNA) where: Base-Base interactions energy: -259.733 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.766 local terms energy: -136.271295 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -377.523237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.020605 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -100.183 Base-Backbone interact. energy: -0.692 local terms energy: -133.951175 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -28.165 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -358.698969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.698969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.269720 (E_RNA) where: Base-Base interactions energy: -230.792 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.510 local terms energy: -128.967975 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -360.435724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.435724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.738971 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.250 local terms energy: -120.507292 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.089 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -477.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687676 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.813 local terms energy: -154.514825 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -469.459420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.543317 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -140.517 Base-Backbone interact. energy: -1.100 local terms energy: -149.036411 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -445.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.976537 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -138.862 Base-Backbone interact. energy: 0.976 local terms energy: -152.349333 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.444 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -430.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.913190 (E_RNA) where: Base-Base interactions energy: -298.701 where: short stacking energy: -134.625 Base-Backbone interact. energy: 4.174 local terms energy: -136.386950 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -427.434275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.434275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.638135 (E_RNA) where: Base-Base interactions energy: -282.464 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.548 local terms energy: -144.626272 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -34.862 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -397.175260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749046 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.801 local terms energy: -141.405853 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -30.953 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -392.208458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988235 (E_RNA) where: Base-Base interactions energy: -244.128 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.163 local terms energy: -148.696566 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -359.894615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.894615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421126 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -110.298 Base-Backbone interact. energy: 0.457 local terms energy: -115.505732 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -346.115430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.645774 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -94.647 Base-Backbone interact. energy: 0.448 local terms energy: -122.339246 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -342.676206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255282 (E_RNA) where: Base-Base interactions energy: -234.489 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.336 local terms energy: -108.429813 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -26.366 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -477.935998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283688 (E_RNA) where: Base-Base interactions energy: -318.853 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.097 local terms energy: -159.334488 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -462.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.426285 (E_RNA) where: Base-Base interactions energy: -307.373 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.364 local terms energy: -154.688984 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.911 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -454.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.747204 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -119.078 Base-Backbone interact. energy: 0.537 local terms energy: -143.299591 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -438.581615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.581615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.981422 (E_RNA) where: Base-Base interactions energy: -296.839 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.233 local terms energy: -141.909015 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.525 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -442.222711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.222711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.473787 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -124.456 Base-Backbone interact. energy: 1.744 local terms energy: -154.688339 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -42.820 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -389.920093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.920093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133762 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -101.206 Base-Backbone interact. energy: -1.195 local terms energy: -137.254574 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -383.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107260 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.378 local terms energy: -135.494821 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -33.562 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -373.728866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751135 (E_RNA) where: Base-Base interactions energy: -253.561 where: short stacking energy: -107.623 Base-Backbone interact. energy: -1.030 local terms energy: -119.159794 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -364.409808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.555656 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -109.379 Base-Backbone interact. energy: -1.111 local terms energy: -122.679574 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -347.039229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.039229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.496746 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -97.618 Base-Backbone interact. energy: -1.033 local terms energy: -116.449067 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -27.778 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -464.927006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201076 (E_RNA) where: Base-Base interactions energy: -310.293 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.368 local terms energy: -154.539510 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -469.524251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.524251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754192 (E_RNA) where: Base-Base interactions energy: -320.034 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.152 local terms energy: -149.567857 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -43.499 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -446.309774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.309774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.617421 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.656 local terms energy: -160.989433 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.240 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -458.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.144130 (E_RNA) where: Base-Base interactions energy: -305.056 where: short stacking energy: -133.815 Base-Backbone interact. energy: -2.049 local terms energy: -152.039327 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -42.424 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -408.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.636486 (E_RNA) where: Base-Base interactions energy: -271.295 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.036 local terms energy: -137.305849 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -34.297 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -411.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610619 (E_RNA) where: Base-Base interactions energy: -274.439 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.568 local terms energy: -136.603651 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.608 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -392.626706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.840763 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -121.314 Base-Backbone interact. energy: 2.356 local terms energy: -130.704276 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.653 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -363.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233556 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.297 local terms energy: -120.341008 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -356.434708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.434708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.930827 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -97.590 Base-Backbone interact. energy: -1.037 local terms energy: -132.786091 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -350.601741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.530355 (E_RNA) where: Base-Base interactions energy: -221.215 where: short stacking energy: -89.056 Base-Backbone interact. energy: -1.282 local terms energy: -129.033601 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -476.520005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628313 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.111 local terms energy: -170.652215 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.845 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -470.745051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.745051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.760844 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.171 local terms energy: -157.790607 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -41.564 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: 307 Temperature: 1.000000 Total energy: -454.803797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.001766 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.157 local terms energy: -148.324189 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -41.958 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -412.172986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.172986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.546211 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -129.499 Base-Backbone interact. energy: 0.468 local terms energy: -138.903083 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -440.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.237623 (E_RNA) where: Base-Base interactions energy: -296.595 where: short stacking energy: -130.031 Base-Backbone interact. energy: 0.199 local terms energy: -143.841436 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -415.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830267 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -126.004 Base-Backbone interact. energy: 0.775 local terms energy: -136.538612 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.654 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -377.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207507 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -104.187 Base-Backbone interact. energy: -1.137 local terms energy: -124.090977 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -31.287 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -378.065663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568192 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.442 local terms energy: -115.502246 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -343.690590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.317948 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -92.255 Base-Backbone interact. energy: 0.022 local terms energy: -115.864687 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -22.706 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -342.915105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.915105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.267014 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.675 local terms energy: -113.302073 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -20.441 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -491.171917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353872 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.725 local terms energy: -165.207787 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -45.757 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: 308 Temperature: 0.950000 Total energy: -454.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.427232 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.855 local terms energy: -155.507380 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -40.864 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -449.676043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.253243 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.893 local terms energy: -156.285764 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -414.300105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.300105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780017 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.674 local terms energy: -136.574182 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -414.200731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.200731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851226 (E_RNA) where: Base-Base interactions energy: -269.500 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.793 local terms energy: -144.558466 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -398.779042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.243203 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.689 local terms energy: -127.748079 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.411 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -387.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131325 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -122.175 Base-Backbone interact. energy: -0.331 local terms energy: -116.680225 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -369.728980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.728980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498409 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.881 local terms energy: -121.021808 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -362.586518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.586518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157258 (E_RNA) where: Base-Base interactions energy: -236.310 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.165 local terms energy: -126.682250 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -340.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.749520 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.164 local terms energy: -118.523468 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -24.171 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -492.066374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.066374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364386 (E_RNA) where: Base-Base interactions energy: -331.954 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.554 local terms energy: -159.857105 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.252 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: 309 Temperature: 0.950000 Total energy: -456.675416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.903799 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -131.059 Base-Backbone interact. energy: 2.154 local terms energy: -152.277065 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -461.155901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.155901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141155 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.143 local terms energy: -155.826955 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -453.582342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.582342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.344477 (E_RNA) where: Base-Base interactions energy: -306.707 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.408 local terms energy: -147.229396 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -424.037128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.037128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.233062 (E_RNA) where: Base-Base interactions energy: -275.037 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.130 local terms energy: -150.066184 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -398.964850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.116010 (E_RNA) where: Base-Base interactions energy: -272.764 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.765 local terms energy: -126.587156 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -417.125475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.125475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.214220 (E_RNA) where: Base-Base interactions energy: -270.641 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.954 local terms energy: -145.618795 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -37.855 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -378.564338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.564338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.062835 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -106.639 Base-Backbone interact. energy: 0.827 local terms energy: -123.723030 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -348.247220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.722161 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -103.652 Base-Backbone interact. energy: -0.128 local terms energy: -120.291703 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -27.661 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -343.137860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.137860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.512927 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.506 local terms energy: -101.495046 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.965 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: 310 Temperature: 0.900000 Total energy: -474.013597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.097191 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.292 local terms energy: -156.139236 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.688 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -478.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.835439 (E_RNA) where: Base-Base interactions energy: -317.194 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.400 local terms energy: -161.241545 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -44.582 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: 310 Temperature: 1.000000 Total energy: -465.083338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.083338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.492556 (E_RNA) where: Base-Base interactions energy: -307.438 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.859 local terms energy: -157.195349 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -440.893888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.893888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.184887 (E_RNA) where: Base-Base interactions energy: -287.196 where: short stacking energy: -132.254 Base-Backbone interact. energy: -1.519 local terms energy: -152.469506 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -39.594 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: 310 Temperature: 1.100000 Total energy: -418.588374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.010477 (E_RNA) where: Base-Base interactions energy: -277.375 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.090 local terms energy: -142.545557 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -397.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.204132 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.573 local terms energy: -132.150763 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -37.061 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -379.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.500569 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.572 local terms energy: -125.826661 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -29.071 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -398.418748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.418748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054893 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.079 local terms energy: -125.470011 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -31.841 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -343.612702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.274870 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.479 local terms energy: -117.281675 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -354.269217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.269217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639705 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.142 local terms energy: -126.902806 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -23.269 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: 311 Temperature: 0.900000 Total energy: -470.776452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830911 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -135.488 Base-Backbone interact. energy: -1.968 local terms energy: -151.475365 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -36.481 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -486.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118615 (E_RNA) where: Base-Base interactions energy: -324.926 where: short stacking energy: -133.440 Base-Backbone interact. energy: -1.244 local terms energy: -160.948874 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -45.864 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -469.256329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.256329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.173316 (E_RNA) where: Base-Base interactions energy: -302.341 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.136 local terms energy: -167.696253 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -418.529811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.529811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.085758 (E_RNA) where: Base-Base interactions energy: -272.300 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.782 local terms energy: -146.003150 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -33.994 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -421.672316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.672316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.821792 (E_RNA) where: Base-Base interactions energy: -287.361 where: short stacking energy: -124.432 Base-Backbone interact. energy: 0.082 local terms energy: -134.543356 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.595 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -380.144001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.144001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.473430 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.147 local terms energy: -126.931128 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -391.233287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.233287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.740360 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.236 local terms energy: -123.342702 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -372.357684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540475 (E_RNA) where: Base-Base interactions energy: -248.286 where: short stacking energy: -103.866 Base-Backbone interact. energy: 1.233 local terms energy: -125.487297 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -31.372 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -359.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519300 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.114 local terms energy: -131.124390 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -332.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.476435 (E_RNA) where: Base-Base interactions energy: -202.885 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.715 local terms energy: -129.876478 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -24.369 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: 312 Temperature: 0.900000 Total energy: -468.828515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.828515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.867434 (E_RNA) where: Base-Base interactions energy: -324.872 where: short stacking energy: -135.829 Base-Backbone interact. energy: 0.237 local terms energy: -144.232216 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -465.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.123955 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.265 local terms energy: -159.077434 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -38.630 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -424.628682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.628682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.880424 (E_RNA) where: Base-Base interactions energy: -280.170 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.162 local terms energy: -144.549148 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -439.605122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.605122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.967006 (E_RNA) where: Base-Base interactions energy: -299.847 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.919 local terms energy: -139.201609 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -43.811 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -410.090798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.090798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.463258 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.392 local terms energy: -137.895164 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.014 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: 312 Temperature: 1.150000 Total energy: -412.931812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.931812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.501707 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.362 local terms energy: -143.965837 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -382.900473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142948 (E_RNA) where: Base-Base interactions energy: -243.398 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.556 local terms energy: -139.189529 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -32.528 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: 312 Temperature: 1.250000 Total energy: -360.874072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.874072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385031 (E_RNA) where: Base-Base interactions energy: -236.634 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.507 local terms energy: -124.244012 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -362.915862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.915862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641735 (E_RNA) where: Base-Base interactions energy: -238.728 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.236 local terms energy: -124.677828 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -342.537062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383174 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.069 local terms energy: -113.486068 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -468.515035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.515035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.759415 (E_RNA) where: Base-Base interactions energy: -326.735 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.902 local terms energy: -141.121966 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -468.015761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457995 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.135 local terms energy: -164.352278 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -45.099 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -453.043274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211108 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.175 local terms energy: -152.407860 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.464 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: 313 Temperature: 1.050000 Total energy: -435.310583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.310583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.513718 (E_RNA) where: Base-Base interactions energy: -281.395 where: short stacking energy: -117.977 Base-Backbone interact. energy: -1.168 local terms energy: -152.951179 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.103 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -406.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.502041 (E_RNA) where: Base-Base interactions energy: -268.477 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.141 local terms energy: -137.883845 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -26.206 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -411.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.609709 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.280 local terms energy: -138.315338 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -367.402566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450145 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.241 local terms energy: -133.243737 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.100 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -383.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837626 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -116.517 Base-Backbone interact. energy: -2.356 local terms energy: -124.137285 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -33.671 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: 313 Temperature: 1.300000 Total energy: -341.662205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.662205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.609486 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.395 local terms energy: -116.633958 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -342.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.792728 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -95.982 Base-Backbone interact. energy: 2.214 local terms energy: -115.785482 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -24.760 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -466.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.501511 (E_RNA) where: Base-Base interactions energy: -303.956 where: short stacking energy: -135.973 Base-Backbone interact. energy: 0.387 local terms energy: -162.932488 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -41.290 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -462.130539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.130539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342762 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.427 local terms energy: -152.396279 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -418.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.719381 (E_RNA) where: Base-Base interactions energy: -282.812 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.174 local terms energy: -136.733751 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -438.707640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.707640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.072342 (E_RNA) where: Base-Base interactions energy: -288.980 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.138 local terms energy: -149.953766 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -38.301 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -401.807951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.807951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628867 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.247 local terms energy: -131.943471 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -382.839135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.407096 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -102.972 Base-Backbone interact. energy: -0.169 local terms energy: -140.206338 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -384.449679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.449679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.943011 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -113.533 Base-Backbone interact. energy: -1.003 local terms energy: -118.706280 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.446 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: 314 Temperature: 1.250000 Total energy: -372.161150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.161150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442815 (E_RNA) where: Base-Base interactions energy: -240.677 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.385 local terms energy: -131.381326 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -29.037 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -365.625142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.625142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278294 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -109.786 Base-Backbone interact. energy: -1.197 local terms energy: -122.390060 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -355.343444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594301 (E_RNA) where: Base-Base interactions energy: -223.947 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.942 local terms energy: -130.705563 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -464.936639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.009996 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.849 local terms energy: -165.837437 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -42.938 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -446.305915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.305915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.558907 (E_RNA) where: Base-Base interactions energy: -291.773 where: short stacking energy: -131.011 Base-Backbone interact. energy: -1.472 local terms energy: -153.313925 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -35.008 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -455.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.023641 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.233 local terms energy: -143.573798 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -458.581020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.581020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.810230 (E_RNA) where: Base-Base interactions energy: -304.146 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.839 local terms energy: -153.825276 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.122 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -396.762433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159276 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.069 local terms energy: -141.176335 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -32.637 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -399.148342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.148342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.775402 (E_RNA) where: Base-Base interactions energy: -257.565 where: short stacking energy: -112.775 Base-Backbone interact. energy: -2.293 local terms energy: -139.917741 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -35.383 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -386.647728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826722 (E_RNA) where: Base-Base interactions energy: -253.410 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.226 local terms energy: -133.191027 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -26.756 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -354.135910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.738680 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.500 local terms energy: -119.606709 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -369.335437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.791143 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.125 local terms energy: -120.338784 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.002 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -343.665862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.715590 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.600 local terms energy: -121.478696 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -442.460925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.970725 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.259 local terms energy: -155.459595 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.893 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: 316 Temperature: 0.950000 Total energy: -487.813927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841061 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.450 local terms energy: -167.132058 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -46.977 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -457.539253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.539253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.018526 (E_RNA) where: Base-Base interactions energy: -307.650 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.247 local terms energy: -150.121734 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -41.916 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -443.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819455 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.993 local terms energy: -144.779430 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -421.907929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.907929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.099064 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.610 local terms energy: -135.592463 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -33.745 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -423.500866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.500866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.728165 (E_RNA) where: Base-Base interactions energy: -278.280 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.135 local terms energy: -145.312954 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -41.162 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -369.418164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738028 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.479 local terms energy: -124.586174 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -24.182 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -368.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.107538 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -102.715 Base-Backbone interact. energy: 2.609 local terms energy: -121.544242 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -376.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.226661 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -102.086 Base-Backbone interact. energy: 0.283 local terms energy: -130.727985 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -349.929842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505756 (E_RNA) where: Base-Base interactions energy: -241.850 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.317 local terms energy: -108.338697 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -31.016 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -461.829242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.113404 (E_RNA) where: Base-Base interactions energy: -304.487 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.677 local terms energy: -156.949304 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -475.823601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.185683 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.006 local terms energy: -157.896816 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -441.216350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.216350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.775496 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -124.179 Base-Backbone interact. energy: 0.342 local terms energy: -143.043796 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -433.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146294 (E_RNA) where: Base-Base interactions energy: -288.290 where: short stacking energy: -119.254 Base-Backbone interact. energy: 0.321 local terms energy: -146.177824 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -423.823953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.823953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.320432 (E_RNA) where: Base-Base interactions energy: -281.254 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.942 local terms energy: -142.124936 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -401.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.658311 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -119.549 Base-Backbone interact. energy: 0.195 local terms energy: -127.626007 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -382.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495391 (E_RNA) where: Base-Base interactions energy: -254.235 where: short stacking energy: -108.832 Base-Backbone interact. energy: 0.539 local terms energy: -128.799684 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -374.851475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.323261 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.342 local terms energy: -128.433791 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -31.730 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -375.516104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.516104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568921 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.192 local terms energy: -126.849756 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -350.912459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.912459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166034 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.365 local terms energy: -109.284151 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -480.518600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.518600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.656952 (E_RNA) where: Base-Base interactions energy: -320.591 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.389 local terms energy: -159.676817 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -450.312742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018651 (E_RNA) where: Base-Base interactions energy: -289.515 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.201 local terms energy: -161.303461 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -457.271139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.578644 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.005 local terms energy: -151.207717 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.331 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -445.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941949 (E_RNA) where: Base-Base interactions energy: -300.245 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.333 local terms energy: -145.363583 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.251 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -422.962792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.962792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.188503 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.073 local terms energy: -147.862086 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.735 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -377.242099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586250 (E_RNA) where: Base-Base interactions energy: -248.280 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.218 local terms energy: -129.088807 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -389.954132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.553497 (E_RNA) where: Base-Base interactions energy: -267.540 where: short stacking energy: -108.461 Base-Backbone interact. energy: -1.415 local terms energy: -122.599248 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -373.160848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.525588 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.468 local terms energy: -130.042544 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -344.256487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.256487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.890624 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.759 local terms energy: -127.594122 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -345.070487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.323393 (E_RNA) where: Base-Base interactions energy: -232.186 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.057 local terms energy: -114.080841 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -482.328361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588442 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -134.616 Base-Backbone interact. energy: -1.254 local terms energy: -157.192449 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -42.996 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -473.511476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.511476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876316 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.128 local terms energy: -156.165764 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.660 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -454.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.913213 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.578 local terms energy: -151.409860 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -453.381123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.835472 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.616 local terms energy: -152.772073 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -41.168 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -400.444157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.444157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.288876 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.989 local terms energy: -146.686684 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -406.031357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.452462 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.399 local terms energy: -133.191543 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -388.499144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788001 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -114.993 Base-Backbone interact. energy: 3.429 local terms energy: -129.372929 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.060 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -371.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.324363 (E_RNA) where: Base-Base interactions energy: -247.879 where: short stacking energy: -107.639 Base-Backbone interact. energy: 0.387 local terms energy: -124.832416 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -358.018670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.018670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.383849 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -100.474 Base-Backbone interact. energy: -0.486 local terms energy: -113.038149 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.535 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: 319 Temperature: 1.350000 Total energy: -321.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597980 (E_RNA) where: Base-Base interactions energy: -216.647 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.476 local terms energy: -104.475181 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -483.174893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.532439 (E_RNA) where: Base-Base interactions energy: -323.878 where: short stacking energy: -140.455 Base-Backbone interact. energy: -1.262 local terms energy: -158.392683 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.744 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -463.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.702054 (E_RNA) where: Base-Base interactions energy: -295.867 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.792 local terms energy: -167.043797 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.431 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -436.821225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.821225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.294608 (E_RNA) where: Base-Base interactions energy: -281.645 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.957 local terms energy: -154.692757 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -447.762847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887958 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.582 local terms energy: -133.311552 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -414.672434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.310865 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.392 local terms energy: -142.694990 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -382.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.544852 (E_RNA) where: Base-Base interactions energy: -254.663 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.934 local terms energy: -127.947597 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -385.815935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.815935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812708 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.615 local terms energy: -128.112352 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -368.323412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.323412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.788840 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.344 local terms energy: -128.061594 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -366.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747053 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.312 local terms energy: -129.158742 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -360.638114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.638114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.510988 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.783 local terms energy: -123.037155 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -494.310498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547978 (E_RNA) where: Base-Base interactions energy: -328.154 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.069 local terms energy: -166.325142 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -45.258 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -462.109112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.215962 (E_RNA) where: Base-Base interactions energy: -305.926 where: short stacking energy: -139.430 Base-Backbone interact. energy: 0.343 local terms energy: -156.632996 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.775 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -417.634822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.634822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.930197 (E_RNA) where: Base-Base interactions energy: -262.794 where: short stacking energy: -118.210 Base-Backbone interact. energy: 0.528 local terms energy: -155.664001 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -37.129 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: 321 Temperature: 1.050000 Total energy: -411.936416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.936416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078531 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.151 local terms energy: -144.704549 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -424.811736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.811736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.176083 (E_RNA) where: Base-Base interactions energy: -286.544 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.150 local terms energy: -138.481654 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.815 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -399.375900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.375900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.938237 (E_RNA) where: Base-Base interactions energy: -270.658 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.845 local terms energy: -128.435889 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -369.684622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.883758 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -107.155 Base-Backbone interact. energy: -1.052 local terms energy: -121.244721 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -27.326 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: 321 Temperature: 1.250000 Total energy: -363.161606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.782903 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -103.577 Base-Backbone interact. energy: -1.992 local terms energy: -126.407520 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -355.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.712480 (E_RNA) where: Base-Base interactions energy: -235.927 where: short stacking energy: -99.011 Base-Backbone interact. energy: -1.387 local terms energy: -119.398809 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -28.558 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -370.948266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.948266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.387485 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.685 local terms energy: -134.080009 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -504.768550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.768550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971841 (E_RNA) where: Base-Base interactions energy: -339.853 where: short stacking energy: -155.636 Base-Backbone interact. energy: -1.030 local terms energy: -164.088040 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.811 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: 322 Temperature: 0.950000 Total energy: -466.737757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.090604 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.200 local terms energy: -154.739947 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -39.317 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -448.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558478 (E_RNA) where: Base-Base interactions energy: -284.286 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.233 local terms energy: -164.040195 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.190 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -438.719536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.719536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.713404 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.223 local terms energy: -135.119414 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -413.960294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.960294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797029 (E_RNA) where: Base-Base interactions energy: -278.350 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.070 local terms energy: -136.377173 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -419.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.333099 (E_RNA) where: Base-Base interactions energy: -268.313 where: short stacking energy: -122.528 Base-Backbone interact. energy: -1.839 local terms energy: -149.181225 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -38.939 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -367.396754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.551664 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -103.762 Base-Backbone interact. energy: 0.632 local terms energy: -126.156976 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -27.039 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -368.348744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.643805 (E_RNA) where: Base-Base interactions energy: -244.924 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.645 local terms energy: -123.074828 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -358.112610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680665 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -102.457 Base-Backbone interact. energy: -0.126 local terms energy: -123.282225 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -323.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.927584 (E_RNA) where: Base-Base interactions energy: -219.620 where: short stacking energy: -104.602 Base-Backbone interact. energy: -0.814 local terms energy: -107.493303 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -485.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.093080 (E_RNA) where: Base-Base interactions energy: -318.571 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.228 local terms energy: -167.294398 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.251 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -462.732307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934128 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.512 local terms energy: -152.323653 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.368 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -452.170972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.170972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531338 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.062 local terms energy: -151.925951 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -445.695667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.695667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.892674 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -131.360 Base-Backbone interact. energy: -1.003 local terms energy: -143.769634 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.431 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: 323 Temperature: 1.100000 Total energy: -418.062918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.062918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.447691 (E_RNA) where: Base-Base interactions energy: -273.182 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.629 local terms energy: -144.636592 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.382 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -385.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.929625 (E_RNA) where: Base-Base interactions energy: -262.640 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.245 local terms energy: -123.044346 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -32.416 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: 323 Temperature: 1.200000 Total energy: -386.476997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.735707 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.775 local terms energy: -141.334614 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -366.558447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.558447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715702 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.844 local terms energy: -119.418137 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -346.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.345936 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.233 local terms energy: -118.756741 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -339.466365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.466365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.750479 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -97.790 Base-Backbone interact. energy: 0.528 local terms energy: -114.253158 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.193 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -480.309846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.309846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823360 (E_RNA) where: Base-Base interactions energy: -322.351 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.351 local terms energy: -159.121725 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -484.015960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.015960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382854 (E_RNA) where: Base-Base interactions energy: -325.304 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.305 local terms energy: -158.774250 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -446.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.340354 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.042 local terms energy: -140.493429 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -40.223 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -436.804342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.804342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.063461 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -135.250 Base-Backbone interact. energy: -2.643 local terms energy: -142.417683 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.361 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: 324 Temperature: 1.100000 Total energy: -428.025640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.025640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468886 (E_RNA) where: Base-Base interactions energy: -285.818 where: short stacking energy: -126.119 Base-Backbone interact. energy: -2.114 local terms energy: -140.536528 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -413.013001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.013001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.137543 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.107 local terms energy: -129.522742 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.141 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -380.128704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.239757 (E_RNA) where: Base-Base interactions energy: -243.158 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.315 local terms energy: -136.766960 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -387.355025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.355025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391129 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.359 local terms energy: -121.647913 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -34.116 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -348.479647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.392943 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.171 local terms energy: -103.689614 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -329.948254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.948254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.355957 (E_RNA) where: Base-Base interactions energy: -219.769 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.520 local terms energy: -111.066986 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -491.420713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.675844 (E_RNA) where: Base-Base interactions energy: -329.997 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.047 local terms energy: -161.632283 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -488.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.180139 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.230 local terms energy: -162.433936 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -40.252 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -437.717160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.717160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555763 (E_RNA) where: Base-Base interactions energy: -306.225 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.103 local terms energy: -132.227132 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -422.386767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.386767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795812 (E_RNA) where: Base-Base interactions energy: -276.834 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.379 local terms energy: -145.582935 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.869 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -447.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.482416 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.304 local terms energy: -148.103583 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -37.835 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -417.116090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.116090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.678207 (E_RNA) where: Base-Base interactions energy: -278.324 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.146 local terms energy: -139.207824 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -362.741018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.741018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787154 (E_RNA) where: Base-Base interactions energy: -240.399 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.223 local terms energy: -124.165307 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -327.919688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.919688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771565 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.486 local terms energy: -105.869255 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -370.474560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851603 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.482 local terms energy: -116.853753 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -321.313113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.313113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.768821 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.538 local terms energy: -116.201892 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -23.908 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -497.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.738972 (E_RNA) where: Base-Base interactions energy: -329.120 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.383 local terms energy: -168.235497 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.366 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: 326 Temperature: 0.950000 Total energy: -476.132440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.848826 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.234 local terms energy: -155.938954 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -433.743499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.743499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.559422 (E_RNA) where: Base-Base interactions energy: -281.588 where: short stacking energy: -122.450 Base-Backbone interact. energy: -1.301 local terms energy: -151.671127 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -424.914095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.257631 (E_RNA) where: Base-Base interactions energy: -284.065 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.199 local terms energy: -140.993800 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -411.850696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.427903 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.312 local terms energy: -139.372794 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -34.553 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -433.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.360353 (E_RNA) where: Base-Base interactions energy: -292.006 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.386 local terms energy: -141.968455 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -390.469552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.469552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326844 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.203 local terms energy: -143.959192 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -344.363963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.363963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514482 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.491 local terms energy: -120.181595 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -361.317098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.317098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603951 (E_RNA) where: Base-Base interactions energy: -250.995 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.555 local terms energy: -110.054490 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -363.533828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.533828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.299769 (E_RNA) where: Base-Base interactions energy: -224.666 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.453 local terms energy: -139.180042 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -496.133070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230553 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.009 local terms energy: -160.059907 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.199 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: 327 Temperature: 0.950000 Total energy: -469.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.847623 (E_RNA) where: Base-Base interactions energy: -313.835 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.682 local terms energy: -155.329732 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -39.657 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -463.613306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.613306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851768 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.248 local terms energy: -156.464212 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -44.127 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -449.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621814 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -129.518 Base-Backbone interact. energy: -1.438 local terms energy: -163.848072 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -430.072989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320423 (E_RNA) where: Base-Base interactions energy: -295.110 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.068 local terms energy: -135.142818 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -29.587 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -395.989626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.989626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633159 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.962 local terms energy: -137.051730 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -418.407822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.407822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.567955 (E_RNA) where: Base-Base interactions energy: -279.722 where: short stacking energy: -115.738 Base-Backbone interact. energy: 1.405 local terms energy: -140.251237 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -31.880 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -361.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.557981 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.243 local terms energy: -116.228420 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -338.740133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.740133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027518 (E_RNA) where: Base-Base interactions energy: -223.738 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.166 local terms energy: -118.124171 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -305.336835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.906610 (E_RNA) where: Base-Base interactions energy: -208.186 where: short stacking energy: -98.566 Base-Backbone interact. energy: 1.334 local terms energy: -100.054188 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -484.332221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.805971 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -142.196 Base-Backbone interact. energy: -1.066 local terms energy: -165.243292 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -477.433175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137646 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -141.782 Base-Backbone interact. energy: 0.078 local terms energy: -163.446915 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -450.381966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.381966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722598 (E_RNA) where: Base-Base interactions energy: -304.411 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.841 local terms energy: -145.470547 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -41.072 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -436.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660688 (E_RNA) where: Base-Base interactions energy: -290.267 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.771 local terms energy: -147.622518 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -422.822633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.938482 (E_RNA) where: Base-Base interactions energy: -285.777 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.181 local terms energy: -136.980338 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -30.754 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -402.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.541314 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.056 local terms energy: -138.541073 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -41.421 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -392.585110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.659098 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -115.116 Base-Backbone interact. energy: 0.987 local terms energy: -127.752666 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -30.633 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -369.573015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.573015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087450 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.626 local terms energy: -132.088477 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -330.108258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.108258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425969 (E_RNA) where: Base-Base interactions energy: -215.538 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.748 local terms energy: -118.139992 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -331.373262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.373262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768513 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.335 local terms energy: -119.706209 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -494.628345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.628345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.083099 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -151.201 Base-Backbone interact. energy: 0.593 local terms energy: -171.712309 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.253 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -467.646382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.646382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826413 (E_RNA) where: Base-Base interactions energy: -307.315 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.900 local terms energy: -159.611993 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.394 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -449.767446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.767446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038736 (E_RNA) where: Base-Base interactions energy: -309.466 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.286 local terms energy: -140.286254 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -38.382 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -430.479736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.479736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.957138 (E_RNA) where: Base-Base interactions energy: -281.132 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.579 local terms energy: -149.246165 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.735 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -434.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.065767 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -125.414 Base-Backbone interact. energy: -1.889 local terms energy: -148.807526 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -424.091848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.091848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.752699 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -126.548 Base-Backbone interact. energy: -0.297 local terms energy: -144.010262 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -371.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568562 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -108.338 Base-Backbone interact. energy: -0.510 local terms energy: -126.281917 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -361.994893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.037437 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.196 local terms energy: -124.633089 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -342.646733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.646733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.620861 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.964 local terms energy: -121.173387 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -321.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047880 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -93.284 Base-Backbone interact. energy: -1.617 local terms energy: -103.006651 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.424 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -476.278272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.278272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.660344 (E_RNA) where: Base-Base interactions energy: -317.519 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.596 local terms energy: -158.545355 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.660 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -484.094672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878128 (E_RNA) where: Base-Base interactions energy: -323.746 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.103 local terms energy: -161.028746 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -44.628 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -462.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420777 (E_RNA) where: Base-Base interactions energy: -306.892 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.199 local terms energy: -155.329749 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -42.813 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -432.026693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.026693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.819581 (E_RNA) where: Base-Base interactions energy: -283.568 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.039 local terms energy: -149.212435 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -411.384262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.384262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.281600 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.855 local terms energy: -136.317124 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -389.355950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.355950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.828525 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -112.564 Base-Backbone interact. energy: -0.248 local terms energy: -139.912497 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -374.238318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.238318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400310 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -106.551 Base-Backbone interact. energy: 3.660 local terms energy: -126.240681 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -27.401 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -371.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733278 (E_RNA) where: Base-Base interactions energy: -234.819 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.102 local terms energy: -136.812226 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -31.990 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -352.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848678 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.123 local terms energy: -109.156004 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -31.838 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: 330 Temperature: 1.350000 Total energy: -360.240444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.240444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711421 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -99.500 Base-Backbone interact. energy: 1.408 local terms energy: -120.634294 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -484.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.306345 (E_RNA) where: Base-Base interactions energy: -326.615 where: short stacking energy: -131.709 Base-Backbone interact. energy: -1.259 local terms energy: -157.432193 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -39.729 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -486.541375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.801295 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -145.540 Base-Backbone interact. energy: -1.366 local terms energy: -160.889100 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.271 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -457.933726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.933726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.050872 (E_RNA) where: Base-Base interactions energy: -310.449 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.114 local terms energy: -147.488194 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.290 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -447.154251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.154251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333214 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -134.026 Base-Backbone interact. energy: 1.843 local terms energy: -155.015900 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.422 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -417.700035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.076628 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.241 local terms energy: -154.832616 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.773 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -432.051769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534643 (E_RNA) where: Base-Base interactions energy: -290.506 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.497 local terms energy: -141.531072 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -35.874 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -373.661456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007032 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.563 local terms energy: -126.221859 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -376.611062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.611062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936806 (E_RNA) where: Base-Base interactions energy: -254.392 where: short stacking energy: -112.875 Base-Backbone interact. energy: 1.591 local terms energy: -124.135355 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.035 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -351.303635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.303635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138305 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -106.177 Base-Backbone interact. energy: 1.595 local terms energy: -124.447523 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -346.080923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757165 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.183 local terms energy: -128.477557 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -482.298618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.298618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.832247 (E_RNA) where: Base-Base interactions energy: -313.159 where: short stacking energy: -128.712 Base-Backbone interact. energy: -1.152 local terms energy: -168.521684 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -458.641132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.757148 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.221 local terms energy: -157.986965 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -39.095 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -453.643624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764962 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.303 local terms energy: -149.938110 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.910 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -457.352660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.352660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.493686 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.658 local terms energy: -135.039475 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -44.537 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -429.703610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020454 (E_RNA) where: Base-Base interactions energy: -295.297 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.260 local terms energy: -134.462886 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.098 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: 332 Temperature: 1.150000 Total energy: -401.490888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.965689 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.635 local terms energy: -140.235141 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -383.338100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.079288 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.610 local terms energy: -127.241401 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -359.786638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.786638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.975204 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.576 local terms energy: -119.574001 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -28.041 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -355.986468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.986468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351611 (E_RNA) where: Base-Base interactions energy: -233.061 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.796 local terms energy: -122.494680 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.171 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -350.803245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.803245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052840 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -105.832 Base-Backbone interact. energy: -1.164 local terms energy: -115.451651 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -30.138 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -485.464173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.464173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785322 (E_RNA) where: Base-Base interactions energy: -311.785 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.302 local terms energy: -173.698924 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -468.141858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.141858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.367095 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.621 local terms energy: -160.056200 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -449.713952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.713952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774494 (E_RNA) where: Base-Base interactions energy: -311.647 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.274 local terms energy: -137.852901 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -34.499 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -419.290055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.290055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.507058 (E_RNA) where: Base-Base interactions energy: -278.775 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.673 local terms energy: -140.058914 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -24.339 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -444.891695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.891695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.419362 (E_RNA) where: Base-Base interactions energy: -290.269 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.263 local terms energy: -154.887666 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.194 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -419.682209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156952 (E_RNA) where: Base-Base interactions energy: -282.146 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.532 local terms energy: -137.479129 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -360.955725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.955725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524526 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -109.775 Base-Backbone interact. energy: -0.337 local terms energy: -114.304255 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -23.837 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -361.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.965099 (E_RNA) where: Base-Base interactions energy: -241.902 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.978 local terms energy: -119.085859 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -367.258088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.439455 (E_RNA) where: Base-Base interactions energy: -230.961 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.939 local terms energy: -135.538940 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -344.224992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.164139 (E_RNA) where: Base-Base interactions energy: -232.068 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.577 local terms energy: -112.519217 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -485.551211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774349 (E_RNA) where: Base-Base interactions energy: -333.064 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.422 local terms energy: -152.288647 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.063 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -468.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211105 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.185 local terms energy: -153.819874 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.725 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: 334 Temperature: 1.000000 Total energy: -444.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.685662 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -123.576 Base-Backbone interact. energy: 1.041 local terms energy: -146.398944 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -37.650 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -417.481616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.481616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.971222 (E_RNA) where: Base-Base interactions energy: -267.480 where: short stacking energy: -111.889 Base-Backbone interact. energy: 0.326 local terms energy: -150.816961 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -422.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.935957 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.398 local terms energy: -149.486250 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -39.096 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -385.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070814 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -101.251 Base-Backbone interact. energy: 0.127 local terms energy: -138.844506 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -397.947747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.947747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.606244 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -111.003 Base-Backbone interact. energy: 1.031 local terms energy: -129.683316 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -36.652 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -362.715563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.715563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.325717 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -106.734 Base-Backbone interact. energy: -1.004 local terms energy: -119.225475 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -28.343 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -352.228941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.311513 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.113 local terms energy: -122.767458 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -330.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.442857 (E_RNA) where: Base-Base interactions energy: -211.028 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.150 local terms energy: -119.265286 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -18.524 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -475.840515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.840515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.014205 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.253 local terms energy: -158.825590 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -43.430 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -456.795987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.795987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.282796 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.169 local terms energy: -152.007602 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -450.765756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.765756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.352517 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.298 local terms energy: -146.644973 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -409.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.216982 (E_RNA) where: Base-Base interactions energy: -278.661 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.453 local terms energy: -130.103465 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -31.547 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -409.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.062509 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.195 local terms energy: -144.782830 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -34.489 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: 335 Temperature: 1.150000 Total energy: -406.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.430891 (E_RNA) where: Base-Base interactions energy: -276.283 where: short stacking energy: -112.038 Base-Backbone interact. energy: -1.062 local terms energy: -130.085810 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -31.016 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -387.311032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848542 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -94.228 Base-Backbone interact. energy: -2.263 local terms energy: -145.865215 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -366.901657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.901657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.187767 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -105.902 Base-Backbone interact. energy: 0.553 local terms energy: -121.400219 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -33.168 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: 335 Temperature: 1.300000 Total energy: -344.389357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101562 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.634 local terms energy: -122.346781 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -26.008 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -341.271875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561479 (E_RNA) where: Base-Base interactions energy: -223.071 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.136 local terms energy: -119.354324 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -479.762167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126680 (E_RNA) where: Base-Base interactions energy: -315.606 where: short stacking energy: -151.489 Base-Backbone interact. energy: -1.054 local terms energy: -163.467316 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -460.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602837 (E_RNA) where: Base-Base interactions energy: -298.530 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.672 local terms energy: -161.400945 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.229 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -450.354852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566033 (E_RNA) where: Base-Base interactions energy: -300.289 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.659 local terms energy: -150.935970 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -440.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.926438 (E_RNA) where: Base-Base interactions energy: -293.666 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.382 local terms energy: -146.878269 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -421.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486583 (E_RNA) where: Base-Base interactions energy: -280.523 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.716 local terms energy: -140.247414 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -390.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.796410 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.531 local terms energy: -123.780079 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -34.504 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: 336 Temperature: 1.200000 Total energy: -393.664245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.329244 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -114.837 Base-Backbone interact. energy: 0.446 local terms energy: -134.566702 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.577 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -373.338580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.338580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.848991 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.183 local terms energy: -128.519681 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.364 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -356.229732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.229732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.387625 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.362 local terms energy: -116.238997 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -345.083615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.760809 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -105.516 Base-Backbone interact. energy: 3.374 local terms energy: -117.790329 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -27.129 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -485.892575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.576936 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.143 local terms energy: -166.876347 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -475.920538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199832 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -148.294 Base-Backbone interact. energy: 1.801 local terms energy: -155.641318 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -44.540 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -449.015729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.015729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.513780 (E_RNA) where: Base-Base interactions energy: -307.208 where: short stacking energy: -132.698 Base-Backbone interact. energy: 0.042 local terms energy: -142.348436 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -432.529979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589307 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.044 local terms energy: -147.265911 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.191 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: 337 Temperature: 1.100000 Total energy: -411.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181088 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.627 local terms energy: -136.861111 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -397.248330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.248330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.563987 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.192 local terms energy: -137.836545 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -392.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.044967 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -109.807 Base-Backbone interact. energy: 0.109 local terms energy: -130.475864 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.543 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -380.705879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.705879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431295 (E_RNA) where: Base-Base interactions energy: -245.139 where: short stacking energy: -109.309 Base-Backbone interact. energy: -1.398 local terms energy: -134.894372 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -365.372910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.372910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165193 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.138 local terms energy: -121.166513 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -341.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.083177 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.249 local terms energy: -121.214774 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -482.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220444 (E_RNA) where: Base-Base interactions energy: -322.253 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.077 local terms energy: -159.890218 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -44.224 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: 338 Temperature: 0.950000 Total energy: -476.287570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493209 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.066 local terms energy: -147.964567 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -43.861 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -441.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014863 (E_RNA) where: Base-Base interactions energy: -287.791 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.739 local terms energy: -153.485301 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -439.452649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.452649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.537537 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -132.742 Base-Backbone interact. energy: 0.863 local terms energy: -152.370731 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.305 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -383.388338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.388338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.472997 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.481 local terms energy: -127.062881 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -33.006 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -404.069587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.069587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.142725 (E_RNA) where: Base-Base interactions energy: -269.260 where: short stacking energy: -105.732 Base-Backbone interact. energy: 0.341 local terms energy: -135.223339 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -30.484 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: 338 Temperature: 1.200000 Total energy: -389.733204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.733204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518289 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -112.361 Base-Backbone interact. energy: 0.066 local terms energy: -137.773770 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -371.897521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.005645 (E_RNA) where: Base-Base interactions energy: -245.803 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.254 local terms energy: -125.949232 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -34.243 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -361.430425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.430425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.097739 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.545 local terms energy: -134.859537 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -32.486 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: 338 Temperature: 1.350000 Total energy: -332.237174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586697 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -106.852 Base-Backbone interact. energy: 1.323 local terms energy: -113.987481 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -483.191802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.191802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281262 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.307 local terms energy: -162.280031 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.926 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: 339 Temperature: 0.950000 Total energy: -483.712632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102092 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.342 local terms energy: -164.006567 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -43.217 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -432.044776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.044776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700767 (E_RNA) where: Base-Base interactions energy: -287.144 where: short stacking energy: -123.315 Base-Backbone interact. energy: 0.291 local terms energy: -145.847621 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -435.523252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.523252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.737813 (E_RNA) where: Base-Base interactions energy: -289.956 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.027 local terms energy: -145.755285 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -42.134 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -396.877336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.877336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117272 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.570 local terms energy: -133.849039 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -30.213 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -423.108633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.108633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.737885 (E_RNA) where: Base-Base interactions energy: -272.080 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.063 local terms energy: -151.595068 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -392.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.999088 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.793 local terms energy: -131.774984 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -33.953 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -369.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.964083 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -101.532 Base-Backbone interact. energy: 4.443 local terms energy: -129.429060 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -351.465326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.465326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.677004 (E_RNA) where: Base-Base interactions energy: -231.402 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.291 local terms energy: -120.984470 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -347.135711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.135711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.394386 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.109 local terms energy: -116.197235 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -478.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.481320 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.401 local terms energy: -150.565290 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -478.088303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.088303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.268810 (E_RNA) where: Base-Base interactions energy: -319.549 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.194 local terms energy: -158.526321 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -44.528 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -454.633897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.186879 (E_RNA) where: Base-Base interactions energy: -305.755 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.157 local terms energy: -149.273998 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.348 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: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -419.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.674237 (E_RNA) where: Base-Base interactions energy: -276.994 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.972 local terms energy: -142.708302 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -412.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.316028 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.409 local terms energy: -132.837743 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.297 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -399.302294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.570835 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.296 local terms energy: -126.394412 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.778 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -386.973070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201962 (E_RNA) where: Base-Base interactions energy: -252.562 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.631 local terms energy: -134.009190 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -33.929 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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -373.249194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.725996 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.260 local terms energy: -133.260421 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -348.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.253138 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.509 local terms energy: -116.680222 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -27.524 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -348.812142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089910 (E_RNA) where: Base-Base interactions energy: -221.649 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.517 local terms energy: -126.923621 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -24.440 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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -476.701324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038332 (E_RNA) where: Base-Base interactions energy: -317.849 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.071 local terms energy: -159.118342 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -43.751 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -475.743950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285104 (E_RNA) where: Base-Base interactions energy: -322.979 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.332 local terms energy: -152.974026 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -42.524 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -457.076314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.294466 (E_RNA) where: Base-Base interactions energy: -301.822 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.522 local terms energy: -154.951250 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -418.728467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.728467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.878187 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.758 local terms energy: -131.956555 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.899 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -422.737662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.737662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.050582 (E_RNA) where: Base-Base interactions energy: -283.224 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.133 local terms energy: -139.693427 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.979 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -390.214964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.214964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.553897 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.077 local terms energy: -125.783264 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -33.886 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -401.558891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256654 (E_RNA) where: Base-Base interactions energy: -281.506 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.281 local terms energy: -120.470405 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -379.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.483026 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.882 local terms energy: -129.163572 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -367.634895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.509320 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.095 local terms energy: -116.670659 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -335.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.188816 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.967 local terms energy: -115.870369 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -468.419010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.819064 (E_RNA) where: Base-Base interactions energy: -306.623 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.183 local terms energy: -162.013370 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -460.164676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.164676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.597203 (E_RNA) where: Base-Base interactions energy: -305.224 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.127 local terms energy: -155.246352 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -427.131001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.131001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.808771 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.229 local terms energy: -133.040448 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -33.708 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: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -444.673773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092293 (E_RNA) where: Base-Base interactions energy: -297.680 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.526 local terms energy: -146.885355 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -396.223334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676231 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -115.731 Base-Backbone interact. energy: 0.917 local terms energy: -141.991287 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -39.348 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -403.137537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.137537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.518481 (E_RNA) where: Base-Base interactions energy: -260.563 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.757 local terms energy: -142.198458 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -37.212 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -376.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.120420 (E_RNA) where: Base-Base interactions energy: -265.459 where: short stacking energy: -115.679 Base-Backbone interact. energy: -1.556 local terms energy: -110.105543 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -371.897184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.056180 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -99.204 Base-Backbone interact. energy: -1.378 local terms energy: -114.403276 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -27.298 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -357.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.820054 (E_RNA) where: Base-Base interactions energy: -220.280 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.746 local terms energy: -136.793913 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -334.299254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.299254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.717931 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.099 local terms energy: -106.416072 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -23.057 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -482.779768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.779768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.252293 (E_RNA) where: Base-Base interactions energy: -319.037 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.104 local terms energy: -164.111545 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -475.690682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.690682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.106291 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.807 local terms energy: -146.039635 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -44.117 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -444.376219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.376219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.084502 (E_RNA) where: Base-Base interactions energy: -296.391 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.298 local terms energy: -148.395173 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -428.231616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456564 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.094 local terms energy: -156.212102 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -389.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.725619 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.172 local terms energy: -131.545973 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -393.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.236099 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -118.134 Base-Backbone interact. energy: -1.291 local terms energy: -121.679922 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -26.148 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -402.404144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.404144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.806777 (E_RNA) where: Base-Base interactions energy: -283.288 where: short stacking energy: -121.372 Base-Backbone interact. energy: 0.355 local terms energy: -119.874573 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.210 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -374.478761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948945 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -103.634 Base-Backbone interact. energy: 0.419 local terms energy: -137.782562 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -380.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419301 (E_RNA) where: Base-Base interactions energy: -263.233 where: short stacking energy: -101.281 Base-Backbone interact. energy: -1.843 local terms energy: -116.342715 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -339.437658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.437658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.950167 (E_RNA) where: Base-Base interactions energy: -226.352 where: short stacking energy: -97.138 Base-Backbone interact. energy: -1.241 local terms energy: -112.356642 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -494.912095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166713 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -142.532 Base-Backbone interact. energy: 0.046 local terms energy: -172.926206 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -485.846945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.797928 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.715 local terms energy: -161.261410 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -442.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376656 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.442 local terms energy: -149.943942 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.588 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -451.905658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.905658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.919584 (E_RNA) where: Base-Base interactions energy: -291.802 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.324 local terms energy: -159.792766 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -44.743 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -422.019659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.019659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.390131 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.065 local terms energy: -145.478959 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.936 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -403.523640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.523640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713720 (E_RNA) where: Base-Base interactions energy: -279.660 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.170 local terms energy: -123.883783 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -35.831 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -394.438822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.438822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.782006 (E_RNA) where: Base-Base interactions energy: -261.083 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.606 local terms energy: -133.093868 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -352.898797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.898797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682346 (E_RNA) where: Base-Base interactions energy: -236.607 where: short stacking energy: -101.950 Base-Backbone interact. energy: -0.115 local terms energy: -116.960786 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -348.999576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.017952 (E_RNA) where: Base-Base interactions energy: -237.945 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.325 local terms energy: -111.747503 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -354.689960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.689960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931581 (E_RNA) where: Base-Base interactions energy: -235.110 where: short stacking energy: -102.000 Base-Backbone interact. energy: 1.716 local terms energy: -121.537916 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -29.822 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -496.042808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186643 (E_RNA) where: Base-Base interactions energy: -338.404 where: short stacking energy: -150.832 Base-Backbone interact. energy: 0.020 local terms energy: -157.803091 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.575 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -484.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871420 (E_RNA) where: Base-Base interactions energy: -320.508 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.150 local terms energy: -164.513291 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -46.119 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -472.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675489 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.407 local terms energy: -156.878953 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -425.834506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.834506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.955731 (E_RNA) where: Base-Base interactions energy: -282.814 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.620 local terms energy: -142.521088 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.638 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: 345 Temperature: 1.100000 Total energy: -415.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.877024 (E_RNA) where: Base-Base interactions energy: -272.101 where: short stacking energy: -124.602 Base-Backbone interact. energy: 2.222 local terms energy: -145.998179 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -386.378991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.185273 (E_RNA) where: Base-Base interactions energy: -255.443 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.359 local terms energy: -131.383032 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -407.385964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.140342 (E_RNA) where: Base-Base interactions energy: -269.377 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.483 local terms energy: -139.280011 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -378.070286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175136 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.504 local terms energy: -119.921266 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.860 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -356.452698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.572449 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.527 local terms energy: -134.165418 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -21.937 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -356.136220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684049 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -95.476 Base-Backbone interact. energy: 0.287 local terms energy: -135.585335 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -28.824 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -489.148011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.148011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269057 (E_RNA) where: Base-Base interactions energy: -320.463 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.198 local terms energy: -168.608709 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -473.643852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.643852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.772647 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -144.424 Base-Backbone interact. energy: 0.407 local terms energy: -160.568513 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.562 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -462.115678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.115678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.154542 (E_RNA) where: Base-Base interactions energy: -314.888 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.124 local terms energy: -147.142590 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.841 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -453.021578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334234 (E_RNA) where: Base-Base interactions energy: -312.025 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.764 local terms energy: -140.544614 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -406.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.985311 (E_RNA) where: Base-Base interactions energy: -271.785 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.448 local terms energy: -134.751919 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.540 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -434.023539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.084073 (E_RNA) where: Base-Base interactions energy: -279.660 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.077 local terms energy: -154.346816 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -365.261483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.261483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436647 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.161 local terms energy: -136.639767 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -28.360 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -372.666334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.364905 (E_RNA) where: Base-Base interactions energy: -242.899 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.021 local terms energy: -132.445779 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -350.551984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.844326 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.549 local terms energy: -115.959847 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -329.395577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.395577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461801 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.119 local terms energy: -114.464085 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -480.730633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.730633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869267 (E_RNA) where: Base-Base interactions energy: -323.326 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.757 local terms energy: -156.786632 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -478.887235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512178 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.355 local terms energy: -158.171118 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -45.223 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -457.327372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.327372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.732545 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.367 local terms energy: -157.026885 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -450.350997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.350997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.818065 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.069 local terms energy: -155.104257 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -42.024 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -410.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.812095 (E_RNA) where: Base-Base interactions energy: -278.885 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.164 local terms energy: -131.763248 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -33.408 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -372.528432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.528432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.233370 (E_RNA) where: Base-Base interactions energy: -243.010 where: short stacking energy: -104.187 Base-Backbone interact. energy: 0.790 local terms energy: -131.013351 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -420.438086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.438086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729274 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -124.936 Base-Backbone interact. energy: 0.883 local terms energy: -135.511907 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -381.221442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.254713 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -121.017 Base-Backbone interact. energy: 1.471 local terms energy: -140.506611 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -34.839 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -353.001096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.563098 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.850 local terms energy: -121.556655 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -354.861763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.861763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041249 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -98.303 Base-Backbone interact. energy: 0.192 local terms energy: -114.664541 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -28.104 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -484.113941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232326 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.015 local terms energy: -150.090957 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -45.032 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -465.778334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.778334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.169504 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.139 local terms energy: -152.958855 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -441.464692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.464692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.375069 (E_RNA) where: Base-Base interactions energy: -291.447 where: short stacking energy: -132.118 Base-Backbone interact. energy: 1.490 local terms energy: -152.418675 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -431.423078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.423078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.669215 (E_RNA) where: Base-Base interactions energy: -292.566 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.108 local terms energy: -138.995277 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.724 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -383.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.520457 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.512 local terms energy: -121.036699 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -393.100709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.100709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257188 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.200 local terms energy: -140.811302 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -380.559930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319480 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -118.355 Base-Backbone interact. energy: 0.764 local terms energy: -125.642712 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -398.505835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.505835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.305556 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.597 local terms energy: -122.097179 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -368.658465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.853873 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.062 local terms energy: -136.211831 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -32.133 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -348.604949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.604949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.393675 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -91.032 Base-Backbone interact. energy: 0.937 local terms energy: -117.946669 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -27.156 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -485.091235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.252167 (E_RNA) where: Base-Base interactions energy: -315.968 where: short stacking energy: -153.523 Base-Backbone interact. energy: 0.045 local terms energy: -169.328749 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.346 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -457.943552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.693254 (E_RNA) where: Base-Base interactions energy: -305.619 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.239 local terms energy: -152.834867 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -45.179 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -439.526345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.632276 (E_RNA) where: Base-Base interactions energy: -293.713 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.666 local terms energy: -145.252382 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.054 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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -443.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.037955 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.006 local terms energy: -161.110185 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.937 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -377.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.317426 (E_RNA) where: Base-Base interactions energy: -237.986 where: short stacking energy: -97.225 Base-Backbone interact. energy: 0.285 local terms energy: -140.616232 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -393.645643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040781 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.732 local terms energy: -143.698660 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.697 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -393.304984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.947355 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.076 local terms energy: -133.967028 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -36.844 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -384.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725962 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.337 local terms energy: -126.478341 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -342.894163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.894163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721262 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.111 local terms energy: -127.410012 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -323.465357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.669760 (E_RNA) where: Base-Base interactions energy: -207.827 where: short stacking energy: -77.089 Base-Backbone interact. energy: 0.945 local terms energy: -117.788059 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -454.279640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.503574 (E_RNA) where: Base-Base interactions energy: -292.623 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.771 local terms energy: -161.109844 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -41.928 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: 350 Temperature: 0.950000 Total energy: -491.554285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749809 (E_RNA) where: Base-Base interactions energy: -336.851 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.557 local terms energy: -154.342109 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.622 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -476.285928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.285928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.517342 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -148.518 Base-Backbone interact. energy: -1.135 local terms energy: -153.392158 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -44.941 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: 350 Temperature: 1.050000 Total energy: -432.014642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.014642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.126487 (E_RNA) where: Base-Base interactions energy: -285.355 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.306 local terms energy: -146.466008 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.271 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -402.980711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.980711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.191784 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.649 local terms energy: -145.108598 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.499 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -382.967727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.967727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283742 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.074 local terms energy: -128.899406 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -411.248246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.248246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.551511 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.111 local terms energy: -142.581923 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -380.320035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.320035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373889 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.799 local terms energy: -137.350214 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.295 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -321.793608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.623342 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.870 local terms energy: -109.350452 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -318.489847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.036270 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -99.154 Base-Backbone interact. energy: 0.208 local terms energy: -124.176682 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 6.546 (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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -468.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258241 (E_RNA) where: Base-Base interactions energy: -324.566 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.024 local terms energy: -144.667791 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.595 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -483.128899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.258673 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.675 local terms energy: -169.306751 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -43.137 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -451.912187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.214902 (E_RNA) where: Base-Base interactions energy: -298.555 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.649 local terms energy: -153.011054 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -41.085 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -430.989917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.989917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752698 (E_RNA) where: Base-Base interactions energy: -273.092 where: short stacking energy: -129.781 Base-Backbone interact. energy: -1.799 local terms energy: -156.862244 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -422.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.817942 (E_RNA) where: Base-Base interactions energy: -285.648 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.653 local terms energy: -136.516722 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -29.774 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -413.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.920261 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.467 local terms energy: -137.445043 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -35.389 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -374.840289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.840289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600651 (E_RNA) where: Base-Base interactions energy: -244.143 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.363 local terms energy: -131.094786 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -405.653614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.653614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.164134 (E_RNA) where: Base-Base interactions energy: -273.497 where: short stacking energy: -107.455 Base-Backbone interact. energy: 0.130 local terms energy: -132.797391 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -354.147244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.147244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.716279 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.153 local terms energy: -127.522975 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -26.340 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -292.880881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.880881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.693050 (E_RNA) where: Base-Base interactions energy: -180.098 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.893 local terms energy: -115.701315 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -492.424840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753382 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -162.414 Base-Backbone interact. energy: 0.277 local terms energy: -164.657142 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -46.468 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -478.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.380938 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.224 local terms energy: -161.490651 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -43.744 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -469.902779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.354489 (E_RNA) where: Base-Base interactions energy: -311.372 where: short stacking energy: -143.495 Base-Backbone interact. energy: 1.113 local terms energy: -160.095389 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.212 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -427.783494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811158 (E_RNA) where: Base-Base interactions energy: -288.579 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.509 local terms energy: -139.723449 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -414.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.801035 (E_RNA) where: Base-Base interactions energy: -275.887 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.691 local terms energy: -142.222621 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -387.545648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.213236 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -112.261 Base-Backbone interact. energy: 1.473 local terms energy: -127.413955 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -37.908 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -409.541051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.541051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.184307 (E_RNA) where: Base-Base interactions energy: -266.345 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.324 local terms energy: -143.514897 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -363.654560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.654560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882208 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.592 local terms energy: -119.557556 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -292.078599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.078599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.293887 (E_RNA) where: Base-Base interactions energy: -197.954 where: short stacking energy: -79.282 Base-Backbone interact. energy: 1.226 local terms energy: -100.566145 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.572 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -352.474210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.474210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.686923 (E_RNA) where: Base-Base interactions energy: -241.370 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.245 local terms energy: -111.072302 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -29.639 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -490.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988557 (E_RNA) where: Base-Base interactions energy: -319.375 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.842 local terms energy: -170.770724 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -486.475099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877743 (E_RNA) where: Base-Base interactions energy: -333.588 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.071 local terms energy: -153.218400 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -454.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.090343 (E_RNA) where: Base-Base interactions energy: -314.534 where: short stacking energy: -150.910 Base-Backbone interact. energy: -1.063 local terms energy: -139.493936 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -41.548 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -445.076038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.076038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.576619 (E_RNA) where: Base-Base interactions energy: -294.162 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.451 local terms energy: -150.962890 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -41.636 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -417.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179182 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.814 local terms energy: -131.802255 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -32.955 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -407.068908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.532217 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.602 local terms energy: -134.637672 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -366.565628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.913083 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.509 local terms energy: -107.208276 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -356.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.245532 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -91.078 Base-Backbone interact. energy: -0.617 local terms energy: -132.163360 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -320.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.591206 (E_RNA) where: Base-Base interactions energy: -203.861 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.514 local terms energy: -125.244792 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 8.347 (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: 353 Temperature: 1.350000 Total energy: -364.404080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.404080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838760 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.879 local terms energy: -127.180422 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -30.205 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -486.838056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113824 (E_RNA) where: Base-Base interactions energy: -326.787 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.294 local terms energy: -160.032216 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -43.915 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -483.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605218 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.769 local terms energy: -170.926589 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -44.800 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -454.587626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330485 (E_RNA) where: Base-Base interactions energy: -298.218 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.412 local terms energy: -156.700975 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -469.762268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341835 (E_RNA) where: Base-Base interactions energy: -314.359 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.380 local terms energy: -155.603256 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -46.784 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -413.808830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.808830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.171353 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.893 local terms energy: -137.098904 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -36.055 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -409.789678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.789678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.281512 (E_RNA) where: Base-Base interactions energy: -275.397 where: short stacking energy: -119.916 Base-Backbone interact. energy: 1.275 local terms energy: -136.158888 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -35.684 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -379.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438492 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.084 local terms energy: -139.701153 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -31.779 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -372.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.852351 (E_RNA) where: Base-Base interactions energy: -240.857 where: short stacking energy: -98.310 Base-Backbone interact. energy: -1.134 local terms energy: -131.860661 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -362.636919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.636919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.755594 (E_RNA) where: Base-Base interactions energy: -229.701 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.856 local terms energy: -132.198983 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -33.576 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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -303.585891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.585891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.473871 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -92.925 Base-Backbone interact. energy: -1.418 local terms energy: -113.359354 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -502.871935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.871935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888515 (E_RNA) where: Base-Base interactions energy: -330.685 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.914 local terms energy: -171.289378 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -45.128 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -482.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284353 (E_RNA) where: Base-Base interactions energy: -327.752 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.206 local terms energy: -155.326015 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -452.680904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082907 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.117 local terms energy: -153.335201 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -472.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.848081 (E_RNA) where: Base-Base interactions energy: -312.727 where: short stacking energy: -130.788 Base-Backbone interact. energy: 0.584 local terms energy: -160.705001 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.948 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: 355 Temperature: 1.100000 Total energy: -420.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.079742 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -126.363 Base-Backbone interact. energy: 1.158 local terms energy: -138.235325 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.788 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -383.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.114488 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.148 local terms energy: -137.438885 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -376.710161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.710161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921111 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.500 local terms energy: -137.013146 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -30.253 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -388.284806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.284806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775397 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -126.829 Base-Backbone interact. energy: -1.131 local terms energy: -124.557578 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -30.818 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -351.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.146657 (E_RNA) where: Base-Base interactions energy: -233.045 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.305 local terms energy: -118.796857 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -308.884714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.884714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.584172 (E_RNA) where: Base-Base interactions energy: -196.782 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.756 local terms energy: -113.046476 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -496.371043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553947 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.748 local terms energy: -165.407533 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -45.629 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: 356 Temperature: 0.950000 Total energy: -492.650079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805626 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.029 local terms energy: -166.786551 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -45.432 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: 356 Temperature: 1.000000 Total energy: -460.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478280 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.285 local terms energy: -145.006515 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -451.642252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.642252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247264 (E_RNA) where: Base-Base interactions energy: -299.452 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.295 local terms energy: -152.500525 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -441.064241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.988133 (E_RNA) where: Base-Base interactions energy: -288.201 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.401 local terms energy: -153.385860 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -402.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920566 (E_RNA) where: Base-Base interactions energy: -264.871 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.524 local terms energy: -137.525385 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -374.813473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.813473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.885376 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -115.601 Base-Backbone interact. energy: -1.371 local terms energy: -124.881873 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -31.140 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -378.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.667942 (E_RNA) where: Base-Base interactions energy: -270.199 where: short stacking energy: -115.547 Base-Backbone interact. energy: 5.351 local terms energy: -113.819989 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -28.502 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -355.075112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757808 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.650 local terms energy: -125.723573 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -353.217490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.037660 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.073 local terms energy: -122.337953 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -488.333119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664110 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.204 local terms energy: -159.644610 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -489.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.974806 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.424 local terms energy: -158.000649 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -43.236 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: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -463.132712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.132712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.323750 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.007 local terms energy: -149.953821 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -432.001943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.262983 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.353 local terms energy: -161.721035 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -37.622 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -420.203113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.203113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.041041 (E_RNA) where: Base-Base interactions energy: -270.756 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.900 local terms energy: -149.385373 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -391.686743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.686743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019719 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -105.481 Base-Backbone interact. energy: 2.548 local terms energy: -144.636388 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -385.821943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.955836 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -114.240 Base-Backbone interact. energy: 0.609 local terms energy: -130.625681 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -35.406 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: 357 Temperature: 1.250000 Total energy: -385.135481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.690766 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.121 local terms energy: -135.765256 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -356.405986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.405986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.696090 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -107.199 Base-Backbone interact. energy: -0.342 local terms energy: -114.094174 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -336.623897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577392 (E_RNA) where: Base-Base interactions energy: -226.500 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.906 local terms energy: -110.172037 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -488.513452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612273 (E_RNA) where: Base-Base interactions energy: -324.617 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.123 local terms energy: -163.871451 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -481.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144455 (E_RNA) where: Base-Base interactions energy: -317.974 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.143 local terms energy: -164.028023 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -467.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431056 (E_RNA) where: Base-Base interactions energy: -308.643 where: short stacking energy: -135.913 Base-Backbone interact. energy: 0.297 local terms energy: -159.085516 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -43.229 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -431.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.049746 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.435 local terms energy: -152.202658 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -38.091 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -421.804087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.112378 (E_RNA) where: Base-Base interactions energy: -277.036 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.359 local terms energy: -144.717097 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -30.340 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -402.008024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.008024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608649 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.583 local terms energy: -142.679792 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -400.663287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.663287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.939107 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -115.099 Base-Backbone interact. energy: -1.017 local terms energy: -137.494063 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -33.882 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -375.974574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.974574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277362 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.264 local terms energy: -117.070378 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -352.418544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.970235 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.416 local terms energy: -123.062796 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -24.762 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: 358 Temperature: 1.350000 Total energy: -339.038974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403961 (E_RNA) where: Base-Base interactions energy: -220.121 where: short stacking energy: -90.357 Base-Backbone interact. energy: 0.771 local terms energy: -120.054251 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -30.299 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -482.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776977 (E_RNA) where: Base-Base interactions energy: -322.026 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.836 local terms energy: -159.914452 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -44.850 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -476.148483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196637 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.037 local terms energy: -164.379988 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -474.057230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.211785 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.342 local terms energy: -157.192259 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.655 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -417.673163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.938313 (E_RNA) where: Base-Base interactions energy: -275.679 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.921 local terms energy: -141.338136 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -27.849 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: 359 Temperature: 1.100000 Total energy: -437.827921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.827921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.112928 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.672 local terms energy: -138.629749 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -417.599967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.599967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.037637 (E_RNA) where: Base-Base interactions energy: -276.742 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.575 local terms energy: -140.720602 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -405.854905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.854905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.074847 (E_RNA) where: Base-Base interactions energy: -277.567 where: short stacking energy: -117.135 Base-Backbone interact. energy: 1.543 local terms energy: -130.050826 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -370.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.197762 (E_RNA) where: Base-Base interactions energy: -253.007 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.822 local terms energy: -117.369609 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -364.331722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.514707 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.611 local terms energy: -114.913131 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -334.655971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.655971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.009188 (E_RNA) where: Base-Base interactions energy: -223.401 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.356 local terms energy: -112.251611 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -23.720 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -491.168574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.320161 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.146 local terms energy: -165.259491 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.369 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -473.958955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.426435 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.811 local terms energy: -154.443687 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.390 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -448.585799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.585799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.067911 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.957 local terms energy: -153.001880 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -37.557 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -398.148495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.148495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.494158 (E_RNA) where: Base-Base interactions energy: -268.491 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.145 local terms energy: -129.858178 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -28.317 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -420.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.490833 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.845 local terms energy: -152.152944 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -38.215 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: 360 Temperature: 1.150000 Total energy: -418.611859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.611859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.467529 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.808 local terms energy: -148.724119 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -385.756678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331490 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -103.661 Base-Backbone interact. energy: -1.353 local terms energy: -134.387939 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -355.806857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.945043 (E_RNA) where: Base-Base interactions energy: -235.122 where: short stacking energy: -108.851 Base-Backbone interact. energy: -1.391 local terms energy: -119.432568 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -25.669 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -362.731225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.731225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.829227 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.853 local terms energy: -123.106832 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -33.519 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -334.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.613861 (E_RNA) where: Base-Base interactions energy: -221.474 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.445 local terms energy: -112.694524 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -21.646 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -481.469210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600865 (E_RNA) where: Base-Base interactions energy: -320.244 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.031 local terms energy: -161.326528 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -42.910 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -468.687203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.572753 (E_RNA) where: Base-Base interactions energy: -313.187 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.413 local terms energy: -155.973166 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -456.100808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.100808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238013 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.700 local terms energy: -161.644581 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -418.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.182723 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.131 local terms energy: -132.522530 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -30.754 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -400.348569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.348569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.732685 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.386 local terms energy: -143.991466 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -32.412 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -415.772249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.772249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.245666 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.264 local terms energy: -136.297607 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -399.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.326880 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -115.452 Base-Backbone interact. energy: 0.161 local terms energy: -142.108656 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -373.634602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.031013 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.414 local terms energy: -130.772446 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -347.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.629686 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.819 local terms energy: -123.702052 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -30.556 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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -344.942469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.942469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678485 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.224 local terms energy: -115.963932 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -28.101 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -480.750791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774385 (E_RNA) where: Base-Base interactions energy: -311.673 where: short stacking energy: -146.008 Base-Backbone interact. energy: 1.003 local terms energy: -170.104301 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -41.529 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -481.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.287951 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -137.970 Base-Backbone interact. energy: -1.260 local terms energy: -156.592567 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -456.985128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.985128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.160272 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.099 local terms energy: -153.299889 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -44.607 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: 362 Temperature: 1.050000 Total energy: -430.456051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.750945 (E_RNA) where: Base-Base interactions energy: -283.556 where: short stacking energy: -131.794 Base-Backbone interact. energy: 1.943 local terms energy: -150.138066 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -433.996545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.996545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.534682 (E_RNA) where: Base-Base interactions energy: -285.299 where: short stacking energy: -130.538 Base-Backbone interact. energy: -1.614 local terms energy: -147.621347 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -38.724 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -418.557051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.557051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.632640 (E_RNA) where: Base-Base interactions energy: -276.313 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.264 local terms energy: -143.055666 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -415.337033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.513218 (E_RNA) where: Base-Base interactions energy: -290.539 where: short stacking energy: -129.823 Base-Backbone interact. energy: 1.103 local terms energy: -126.076910 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.346 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -391.493754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.832976 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.135 local terms energy: -134.381186 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.932 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -357.297690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.060159 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -97.522 Base-Backbone interact. energy: -0.999 local terms energy: -135.665513 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -332.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.849282 (E_RNA) where: Base-Base interactions energy: -224.756 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.092 local terms energy: -108.001530 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -480.627912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956942 (E_RNA) where: Base-Base interactions energy: -311.655 where: short stacking energy: -137.109 Base-Backbone interact. energy: 1.381 local terms energy: -170.682889 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -39.813 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -469.902836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.021460 (E_RNA) where: Base-Base interactions energy: -318.779 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.148 local terms energy: -151.094253 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -41.035 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: 363 Temperature: 1.000000 Total energy: -466.241465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556032 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.365 local terms energy: -148.863271 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -425.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881997 (E_RNA) where: Base-Base interactions energy: -285.401 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.578 local terms energy: -139.903655 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -414.605541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.605541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.627544 (E_RNA) where: Base-Base interactions energy: -273.578 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.128 local terms energy: -141.921264 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -447.580958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.580958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.766807 (E_RNA) where: Base-Base interactions energy: -304.304 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.584 local terms energy: -142.878782 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -41.122 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -398.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216157 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.794 local terms energy: -127.028628 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -367.546464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801732 (E_RNA) where: Base-Base interactions energy: -238.970 where: short stacking energy: -99.630 Base-Backbone interact. energy: -1.500 local terms energy: -128.332065 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -384.776068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.776068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.655777 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -107.585 Base-Backbone interact. energy: 0.106 local terms energy: -122.996080 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -344.130421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.130421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.381589 (E_RNA) where: Base-Base interactions energy: -227.863 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.322 local terms energy: -117.196810 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -476.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.524542 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.235 local terms energy: -153.615869 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -472.314644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.314644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381462 (E_RNA) where: Base-Base interactions energy: -322.793 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.496 local terms energy: -149.092497 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -44.423 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -466.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895610 (E_RNA) where: Base-Base interactions energy: -309.723 where: short stacking energy: -139.879 Base-Backbone interact. energy: 2.330 local terms energy: -159.503345 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.583 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -425.473298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.775280 (E_RNA) where: Base-Base interactions energy: -300.157 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.420 local terms energy: -125.199073 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -466.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.041843 (E_RNA) where: Base-Base interactions energy: -321.205 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.397 local terms energy: -145.439691 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -408.086759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.086759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.075293 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.084 local terms energy: -130.383487 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -392.536846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.536846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096619 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.173 local terms energy: -138.704724 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -383.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599015 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -115.637 Base-Backbone interact. energy: -1.030 local terms energy: -118.996420 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -353.933315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.933315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.090250 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -97.905 Base-Backbone interact. energy: 0.464 local terms energy: -124.293006 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -364.182956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.030196 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.248 local terms energy: -120.740065 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -498.069724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.193453 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.156 local terms energy: -159.599308 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -46.880 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -465.775637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.043356 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.111 local terms energy: -153.991631 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.231 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -462.818076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.818076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.493029 (E_RNA) where: Base-Base interactions energy: -304.285 where: short stacking energy: -142.065 Base-Backbone interact. energy: 1.419 local terms energy: -160.627497 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -462.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.977129 (E_RNA) where: Base-Base interactions energy: -313.781 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.445 local terms energy: -148.751884 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -424.051359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.051359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334081 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.273 local terms energy: -140.471618 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -396.680390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821792 (E_RNA) where: Base-Base interactions energy: -269.276 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.665 local terms energy: -126.880966 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -33.294 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -375.228347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685806 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.539 local terms energy: -124.248909 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -24.665 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -383.621007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739576 (E_RNA) where: Base-Base interactions energy: -249.724 where: short stacking energy: -93.946 Base-Backbone interact. energy: -0.125 local terms energy: -133.890207 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -351.200076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.200076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.377991 (E_RNA) where: Base-Base interactions energy: -226.476 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.213 local terms energy: -124.688777 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -29.667 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -385.437765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.506314 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -111.440 Base-Backbone interact. energy: 0.102 local terms energy: -136.481934 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -481.547683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183701 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.425 local terms energy: -171.012045 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -42.697 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -460.029283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.183381 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.711 local terms energy: -167.709062 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -44.690 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -462.144407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593981 (E_RNA) where: Base-Base interactions energy: -309.368 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.042 local terms energy: -153.183185 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -473.357522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.357522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937981 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.779 local terms energy: -152.152021 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.863 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -418.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.962716 (E_RNA) where: Base-Base interactions energy: -279.491 where: short stacking energy: -128.658 Base-Backbone interact. energy: -1.533 local terms energy: -137.939123 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.925 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -409.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.805286 (E_RNA) where: Base-Base interactions energy: -273.279 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.517 local terms energy: -137.009217 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -373.034256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.422493 (E_RNA) where: Base-Base interactions energy: -258.673 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.207 local terms energy: -114.542026 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -29.870 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -366.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.379433 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.204 local terms energy: -118.359085 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -25.932 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -344.337370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.912095 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -94.399 Base-Backbone interact. energy: -0.692 local terms energy: -112.686454 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -27.988 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: 366 Temperature: 1.350000 Total energy: -342.057138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.057138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728733 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.535 local terms energy: -118.665257 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -26.956 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -482.149196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.149196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378235 (E_RNA) where: Base-Base interactions energy: -311.702 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.539 local terms energy: -170.136864 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.311 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -466.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.828812 (E_RNA) where: Base-Base interactions energy: -300.001 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.326 local terms energy: -166.501852 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.915 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: 367 Temperature: 1.000000 Total energy: -447.643599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.643599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.927783 (E_RNA) where: Base-Base interactions energy: -300.842 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.145 local terms energy: -146.939979 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.294 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -478.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.245315 (E_RNA) where: Base-Base interactions energy: -321.502 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.048 local terms energy: -157.695551 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -431.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.658540 (E_RNA) where: Base-Base interactions energy: -296.219 where: short stacking energy: -126.222 Base-Backbone interact. energy: -1.390 local terms energy: -134.049828 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.917 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -384.827975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813486 (E_RNA) where: Base-Base interactions energy: -251.885 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.479 local terms energy: -134.449475 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -379.846717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122472 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.497 local terms energy: -130.408076 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -33.735 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -364.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.085965 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.830 local terms energy: -120.399166 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -25.033 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -360.838792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956035 (E_RNA) where: Base-Base interactions energy: -240.945 where: short stacking energy: -102.755 Base-Backbone interact. energy: -1.464 local terms energy: -118.546933 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -337.950397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302558 (E_RNA) where: Base-Base interactions energy: -223.857 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.494 local terms energy: -113.952082 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -30.086 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -467.644401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966642 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.741 local terms energy: -158.140067 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -479.499562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.499562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.049926 (E_RNA) where: Base-Base interactions energy: -310.971 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.049 local terms energy: -169.030354 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -442.849828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.849828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029937 (E_RNA) where: Base-Base interactions energy: -288.544 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.675 local terms energy: -153.811000 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -37.687 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -448.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.732443 (E_RNA) where: Base-Base interactions energy: -303.022 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.626 local terms energy: -145.085030 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -398.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249572 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -111.256 Base-Backbone interact. energy: -2.488 local terms energy: -133.412548 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -27.992 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -381.076134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097718 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.407 local terms energy: -119.725901 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -29.189 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -375.095640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.095640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858446 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.977 local terms energy: -135.513538 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -368.187611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983344 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.231 local terms energy: -120.567095 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -349.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956752 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.171 local terms energy: -113.888011 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -351.605413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.605413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.783941 (E_RNA) where: Base-Base interactions energy: -225.758 where: short stacking energy: -107.531 Base-Backbone interact. energy: -0.192 local terms energy: -125.833379 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -29.287 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -463.312840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.312840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417655 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.102 local terms energy: -153.357541 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.080 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -474.781432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.781432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.882610 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.728 local terms energy: -154.050684 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.293 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: 369 Temperature: 1.000000 Total energy: -451.703898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.703898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.790377 (E_RNA) where: Base-Base interactions energy: -301.044 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.541 local terms energy: -150.206198 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -36.652 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -418.004748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.004748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.348162 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -110.169 Base-Backbone interact. energy: 1.453 local terms energy: -155.372539 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -434.536362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.536362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196679 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -126.303 Base-Backbone interact. energy: -1.352 local terms energy: -137.598251 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -404.038443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.038443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095984 (E_RNA) where: Base-Base interactions energy: -263.520 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.367 local terms energy: -141.208473 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -376.559330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028751 (E_RNA) where: Base-Base interactions energy: -240.304 where: short stacking energy: -98.122 Base-Backbone interact. energy: 0.411 local terms energy: -137.136422 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -356.108450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.453767 (E_RNA) where: Base-Base interactions energy: -240.426 where: short stacking energy: -97.779 Base-Backbone interact. energy: 1.321 local terms energy: -117.348632 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -28.940 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -338.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.914566 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -91.758 Base-Backbone interact. energy: -0.247 local terms energy: -114.359979 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -22.891 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -357.876708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.219675 (E_RNA) where: Base-Base interactions energy: -234.590 where: short stacking energy: -95.351 Base-Backbone interact. energy: 1.793 local terms energy: -125.422957 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -28.033 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -479.046614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188924 (E_RNA) where: Base-Base interactions energy: -314.482 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.092 local terms energy: -164.614456 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.359 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -452.570693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.769452 (E_RNA) where: Base-Base interactions energy: -304.838 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.110 local terms energy: -147.821631 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -42.418 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -452.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.655376 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.121 local terms energy: -143.106553 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.226 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -437.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.258442 (E_RNA) where: Base-Base interactions energy: -286.594 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.385 local terms energy: -150.279867 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -40.578 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: 370 Temperature: 1.100000 Total energy: -427.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.548634 (E_RNA) where: Base-Base interactions energy: -277.033 where: short stacking energy: -132.357 Base-Backbone interact. energy: 1.245 local terms energy: -151.760766 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -378.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820869 (E_RNA) where: Base-Base interactions energy: -253.948 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.102 local terms energy: -124.770905 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -374.063463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.063463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.138852 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.866 local terms energy: -122.959876 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -382.772983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.772983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173864 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.362 local terms energy: -129.198895 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.246 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -364.606741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800620 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.333 local terms energy: -122.609266 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -349.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.756787 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.388 local terms energy: -118.179981 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -484.072686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.072686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.342494 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.098 local terms energy: -157.710443 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -462.307880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375318 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.129 local terms energy: -142.412654 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -439.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898022 (E_RNA) where: Base-Base interactions energy: -296.251 where: short stacking energy: -141.093 Base-Backbone interact. energy: 0.924 local terms energy: -144.571695 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -41.771 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: 371 Temperature: 1.050000 Total energy: -456.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.799017 (E_RNA) where: Base-Base interactions energy: -301.236 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.164 local terms energy: -155.398944 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -42.206 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -427.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.381718 (E_RNA) where: Base-Base interactions energy: -277.595 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.262 local terms energy: -150.524947 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -39.878 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -388.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.636454 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.587 local terms energy: -129.660792 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -378.429606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.429606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805053 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.099 local terms energy: -128.057077 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -37.014 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -393.256303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.256303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.429517 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.016 local terms energy: -131.945696 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -31.495 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -349.746588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.746588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580027 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -98.139 Base-Backbone interact. energy: 0.109 local terms energy: -126.729239 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -326.401793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.401793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629353 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.414 local terms energy: -105.920450 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -21.417 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -472.795836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.795836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.050132 (E_RNA) where: Base-Base interactions energy: -308.243 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.040 local terms energy: -164.767436 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -475.488164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.488164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.899773 (E_RNA) where: Base-Base interactions energy: -319.642 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.297 local terms energy: -155.960244 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -43.197 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -478.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559597 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.994 local terms energy: -154.137665 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -417.674199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.674199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.007615 (E_RNA) where: Base-Base interactions energy: -271.620 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.979 local terms energy: -145.408242 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -401.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140120 (E_RNA) where: Base-Base interactions energy: -271.689 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.146 local terms energy: -130.305043 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.979 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -408.853289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.853289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.460454 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.073 local terms energy: -123.423829 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -379.390162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.390162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797369 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -106.205 Base-Backbone interact. energy: -1.373 local terms energy: -123.396520 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -22.331 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -351.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198050 (E_RNA) where: Base-Base interactions energy: -232.905 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.249 local terms energy: -121.044275 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -336.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.874076 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -96.902 Base-Backbone interact. energy: 0.074 local terms energy: -108.144554 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -26.277 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -350.602209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.602209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.930371 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.339 local terms energy: -123.462135 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -17.933 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -480.829534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.829534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.926924 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.260 local terms energy: -159.786346 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -44.691 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -474.535707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596910 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.756 local terms energy: -143.188571 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -42.096 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: 373 Temperature: 1.000000 Total energy: -472.330306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.330306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458812 (E_RNA) where: Base-Base interactions energy: -306.940 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.502 local terms energy: -165.016132 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.159 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -435.983023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.983023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408505 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.153 local terms energy: -129.196012 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -405.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.555957 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.989 local terms energy: -137.790958 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -394.429968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.429968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.059736 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.674 local terms energy: -125.718085 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -381.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.567142 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.852 local terms energy: -139.457324 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.635 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -376.626421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.626421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995983 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.131 local terms energy: -117.571907 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -33.286 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -347.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.255119 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -94.174 Base-Backbone interact. energy: -0.688 local terms energy: -131.586703 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -325.500599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.500599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.030769 (E_RNA) where: Base-Base interactions energy: -212.424 where: short stacking energy: -76.674 Base-Backbone interact. energy: 3.190 local terms energy: -119.796542 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -487.121308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.458567 (E_RNA) where: Base-Base interactions energy: -328.546 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.265 local terms energy: -158.647792 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.071 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -465.990060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.990060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.213222 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.007 local terms energy: -153.090560 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -44.035 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -437.020015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.020015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.852621 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.388 local terms energy: -150.289606 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -452.128744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.128744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.419989 (E_RNA) where: Base-Base interactions energy: -303.795 where: short stacking energy: -133.590 Base-Backbone interact. energy: 0.125 local terms energy: -148.749457 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -41.116 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -398.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.433753 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.740 local terms energy: -134.630215 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.944 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -395.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.395399 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.101 local terms energy: -143.680484 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -371.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260936 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -117.718 Base-Backbone interact. energy: 4.945 local terms energy: -126.663562 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -30.949 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -372.068241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.068241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423723 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -115.149 Base-Backbone interact. energy: -1.044 local terms energy: -118.171893 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -27.203 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -367.936929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.936929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676291 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.630 local terms energy: -133.229272 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -346.629350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.629350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.210600 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.219 local terms energy: -125.120947 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -24.579 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -483.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595891 (E_RNA) where: Base-Base interactions energy: -317.232 where: short stacking energy: -143.523 Base-Backbone interact. energy: 1.461 local terms energy: -168.824072 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -467.762641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723481 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.425 local terms energy: -161.815810 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -460.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.700326 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -129.083 Base-Backbone interact. energy: 1.122 local terms energy: -161.097831 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -39.477 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -454.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.456237 (E_RNA) where: Base-Base interactions energy: -310.146 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.292 local terms energy: -144.017678 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -42.252 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -379.512518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566480 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -100.681 Base-Backbone interact. energy: 0.077 local terms energy: -135.338095 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -29.193 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -389.149416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.149416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.371898 (E_RNA) where: Base-Base interactions energy: -251.158 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.237 local terms energy: -137.977477 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -35.303 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -377.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.645312 (E_RNA) where: Base-Base interactions energy: -259.327 where: short stacking energy: -109.907 Base-Backbone interact. energy: -1.048 local terms energy: -118.270586 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -364.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.365682 (E_RNA) where: Base-Base interactions energy: -242.315 where: short stacking energy: -106.305 Base-Backbone interact. energy: -1.008 local terms energy: -122.043044 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -384.360306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810307 (E_RNA) where: Base-Base interactions energy: -256.977 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.044 local terms energy: -127.788974 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -32.166 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -330.170027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.831553 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.819 local terms energy: -111.779897 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -489.308239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729344 (E_RNA) where: Base-Base interactions energy: -327.287 where: short stacking energy: -148.930 Base-Backbone interact. energy: -1.386 local terms energy: -161.055896 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -473.724336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935584 (E_RNA) where: Base-Base interactions energy: -314.573 where: short stacking energy: -139.282 Base-Backbone interact. energy: -1.565 local terms energy: -157.797494 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -42.308 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -456.633385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.633385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877491 (E_RNA) where: Base-Base interactions energy: -296.151 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.882 local terms energy: -159.844769 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.663 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -438.619980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.619980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.180562 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.103 local terms energy: -139.029243 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -416.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.062650 (E_RNA) where: Base-Base interactions energy: -272.531 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.104 local terms energy: -143.428233 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -34.147 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -397.119387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.486375 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -116.168 Base-Backbone interact. energy: 0.943 local terms energy: -139.778581 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -30.630 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -400.093104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.093104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.477776 (E_RNA) where: Base-Base interactions energy: -271.569 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.262 local terms energy: -128.647173 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -358.463560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.463560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653704 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -104.812 Base-Backbone interact. energy: -1.977 local terms energy: -121.083421 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -374.216693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.216693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167635 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -121.859 Base-Backbone interact. energy: 0.040 local terms energy: -124.303096 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -349.396037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.396037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.579527 (E_RNA) where: Base-Base interactions energy: -239.400 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.060 local terms energy: -110.119310 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -487.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506910 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.250 local terms energy: -160.744276 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.901 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -449.256708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.256708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.588678 (E_RNA) where: Base-Base interactions energy: -298.699 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.376 local terms energy: -151.513581 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -464.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.192211 (E_RNA) where: Base-Base interactions energy: -310.922 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.617 local terms energy: -152.653321 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -45.475 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -448.788138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.788138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.019827 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -135.482 Base-Backbone interact. energy: 1.998 local terms energy: -139.630701 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.963 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -400.698413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.698413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.119546 (E_RNA) where: Base-Base interactions energy: -274.763 where: short stacking energy: -115.352 Base-Backbone interact. energy: -1.043 local terms energy: -125.314096 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -29.494 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -381.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494794 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -106.313 Base-Backbone interact. energy: -1.183 local terms energy: -123.161759 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -384.775236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172127 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.206 local terms energy: -135.074642 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -28.347 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: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -367.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.962447 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.200 local terms energy: -126.964034 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -382.318532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.318532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247059 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.236 local terms energy: -135.863523 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -335.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.746822 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.303 local terms energy: -112.736598 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -493.671962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152948 (E_RNA) where: Base-Base interactions energy: -333.266 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.114 local terms energy: -160.772600 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.017 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -457.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.229893 (E_RNA) where: Base-Base interactions energy: -299.472 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.289 local terms energy: -157.469522 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -449.139603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.139603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.971985 (E_RNA) where: Base-Base interactions energy: -295.870 where: short stacking energy: -129.130 Base-Backbone interact. energy: -0.212 local terms energy: -153.890448 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -459.640798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704469 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -145.955 Base-Backbone interact. energy: 0.353 local terms energy: -153.037968 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -399.167619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.167619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293033 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.246 local terms energy: -140.370577 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -37.849 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -392.602532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.602532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.829370 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.921 local terms energy: -139.728122 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.185 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -402.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739454 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -117.108 Base-Backbone interact. energy: -2.369 local terms energy: -141.801130 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -371.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.458009 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.128 local terms energy: -112.885798 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -353.922128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.142418 (E_RNA) where: Base-Base interactions energy: -229.552 where: short stacking energy: -99.972 Base-Backbone interact. energy: -1.011 local terms energy: -123.579504 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.541 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -332.615171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.615171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.407176 (E_RNA) where: Base-Base interactions energy: -205.030 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.678 local terms energy: -127.699175 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -29.208 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -490.682305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122540 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -144.279 Base-Backbone interact. energy: 0.019 local terms energy: -156.891915 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -458.417158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.417158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556302 (E_RNA) where: Base-Base interactions energy: -290.270 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.084 local terms energy: -168.201699 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -44.917 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: 379 Temperature: 1.000000 Total energy: -443.363752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.363752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.635700 (E_RNA) where: Base-Base interactions energy: -294.318 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.062 local terms energy: -149.255535 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -36.462 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -449.186297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.416030 (E_RNA) where: Base-Base interactions energy: -296.437 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.526 local terms energy: -153.453312 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -407.230394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.230394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535372 (E_RNA) where: Base-Base interactions energy: -267.953 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.499 local terms energy: -138.083565 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -30.390 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -403.753519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.114089 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -121.303 Base-Backbone interact. energy: 0.694 local terms energy: -134.756912 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -30.202 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -410.546413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.546413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.754466 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.066 local terms energy: -136.814365 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -360.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.553712 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -99.332 Base-Backbone interact. energy: 2.544 local terms energy: -131.028494 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -352.508020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.580866 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -96.986 Base-Backbone interact. energy: 0.007 local terms energy: -117.844085 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -351.830121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.830121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.715316 (E_RNA) where: Base-Base interactions energy: -237.319 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.750 local terms energy: -114.646427 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -494.966783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.966783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046144 (E_RNA) where: Base-Base interactions energy: -330.160 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.079 local terms energy: -164.806976 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -46.961 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -470.694494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.694494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.379659 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.648 local terms energy: -156.297413 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -40.005 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -459.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.881189 (E_RNA) where: Base-Base interactions energy: -311.000 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.583 local terms energy: -148.297669 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -40.692 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -455.717225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.717225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134429 (E_RNA) where: Base-Base interactions energy: -299.957 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.168 local terms energy: -156.009999 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -41.935 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -439.755302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.755302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.312883 (E_RNA) where: Base-Base interactions energy: -286.220 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.003 local terms energy: -154.089200 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -396.875265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.875265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.925550 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.646 local terms energy: -125.327446 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -33.436 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -389.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940965 (E_RNA) where: Base-Base interactions energy: -253.330 where: short stacking energy: -99.931 Base-Backbone interact. energy: 0.102 local terms energy: -136.712798 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -32.451 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -372.785370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.257824 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -102.607 Base-Backbone interact. energy: 0.166 local terms energy: -131.671458 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -29.469 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -350.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202952 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.380 local terms energy: -121.231556 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -344.727716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.727716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368102 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.799 local terms energy: -104.219575 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -23.208 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -498.815542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.815542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864455 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.125 local terms energy: -169.842260 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -470.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117310 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.344 local terms energy: -155.192112 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -476.478912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.500003 (E_RNA) where: Base-Base interactions energy: -313.640 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.062 local terms energy: -162.797611 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.481 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -431.197023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.197023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.636584 (E_RNA) where: Base-Base interactions energy: -286.484 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.027 local terms energy: -145.125827 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -409.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867614 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.635 local terms energy: -130.913344 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -30.581 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -407.794145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.988865 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.114 local terms energy: -137.830134 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -34.712 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -394.520854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.935289 (E_RNA) where: Base-Base interactions energy: -260.656 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.089 local terms energy: -134.190428 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -373.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.107588 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -99.002 Base-Backbone interact. energy: 0.738 local terms energy: -120.178185 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -341.910552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.910552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.550276 (E_RNA) where: Base-Base interactions energy: -222.921 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.143 local terms energy: -120.485969 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -336.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.879070 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.398 local terms energy: -116.984914 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -498.934768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.476113 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.800 local terms energy: -157.525740 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -43.838 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -478.493799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.617665 (E_RNA) where: Base-Base interactions energy: -320.064 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.969 local terms energy: -157.585254 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -44.920 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -456.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.900022 (E_RNA) where: Base-Base interactions energy: -303.244 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.957 local terms energy: -152.698473 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -418.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.656037 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.148 local terms energy: -155.664326 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -405.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.625324 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -126.483 Base-Backbone interact. energy: 0.861 local terms energy: -136.190543 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -383.307466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815015 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.181 local terms energy: -130.198500 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -394.772876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.772876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881020 (E_RNA) where: Base-Base interactions energy: -270.781 where: short stacking energy: -112.445 Base-Backbone interact. energy: -1.020 local terms energy: -123.080394 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.705 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -354.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619613 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -92.771 Base-Backbone interact. energy: 0.749 local terms energy: -123.554094 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -376.658284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.370026 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.091 local terms energy: -117.595724 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -28.289 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -343.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411770 (E_RNA) where: Base-Base interactions energy: -226.269 where: short stacking energy: -94.523 Base-Backbone interact. energy: 2.279 local terms energy: -119.421712 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -22.266 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -500.619488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775947 (E_RNA) where: Base-Base interactions energy: -332.282 where: short stacking energy: -147.861 Base-Backbone interact. energy: -1.725 local terms energy: -166.769207 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.753 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: 383 Temperature: 0.950000 Total energy: -473.419850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.419850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555081 (E_RNA) where: Base-Base interactions energy: -326.704 where: short stacking energy: -133.869 Base-Backbone interact. energy: -1.387 local terms energy: -145.463287 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -43.037 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -453.810818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.810818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.978579 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -136.552 Base-Backbone interact. energy: 0.457 local terms energy: -162.526192 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.762 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -423.844491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.609463 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -125.288 Base-Backbone interact. energy: -1.287 local terms energy: -145.831701 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -412.143250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.143250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.234849 (E_RNA) where: Base-Base interactions energy: -277.038 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.398 local terms energy: -134.798493 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -35.297 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -400.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.016091 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.231 local terms energy: -144.802997 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -374.429641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.429641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.525104 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.640 local terms energy: -143.827232 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -357.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588256 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -104.248 Base-Backbone interact. energy: -0.230 local terms energy: -124.172106 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -26.180 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -336.839753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.738883 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -91.789 Base-Backbone interact. energy: -1.177 local terms energy: -114.479252 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -355.112966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.463318 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -98.074 Base-Backbone interact. energy: 1.759 local terms energy: -130.879571 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -28.380 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -479.291579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508966 (E_RNA) where: Base-Base interactions energy: -323.875 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.205 local terms energy: -155.428490 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -483.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.867349 (E_RNA) where: Base-Base interactions energy: -321.219 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.750 local terms energy: -161.898758 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -472.428114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500964 (E_RNA) where: Base-Base interactions energy: -314.799 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.232 local terms energy: -157.469786 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -443.911868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333147 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -128.216 Base-Backbone interact. energy: -1.417 local terms energy: -142.463065 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -36.545 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: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -406.506757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.506757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.903940 (E_RNA) where: Base-Base interactions energy: -258.853 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.253 local terms energy: -147.798375 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -35.715 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -389.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765499 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.412 local terms energy: -131.457760 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -373.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.259783 (E_RNA) where: Base-Base interactions energy: -252.743 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.491 local terms energy: -121.025727 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -377.015867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.015867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.232211 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.114 local terms energy: -125.563063 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -28.703 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -356.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.688329 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.504 local terms energy: -118.943066 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -344.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.070589 (E_RNA) where: Base-Base interactions energy: -224.278 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.918 local terms energy: -119.874489 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.802 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -496.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587134 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.668 local terms energy: -166.270418 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -454.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703742 (E_RNA) where: Base-Base interactions energy: -292.901 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.308 local terms energy: -161.495356 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -42.468 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -481.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.269907 (E_RNA) where: Base-Base interactions energy: -318.829 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.814 local terms energy: -161.627146 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -43.340 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: 385 Temperature: 1.050000 Total energy: -397.406914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.406914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686506 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -120.489 Base-Backbone interact. energy: -1.253 local terms energy: -133.466279 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -425.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.297077 (E_RNA) where: Base-Base interactions energy: -299.588 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.167 local terms energy: -125.541832 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -405.711079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.711079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.848386 (E_RNA) where: Base-Base interactions energy: -276.390 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.369 local terms energy: -129.089582 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -387.670670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.160467 (E_RNA) where: Base-Base interactions energy: -259.334 where: short stacking energy: -114.255 Base-Backbone interact. energy: 1.398 local terms energy: -130.224579 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -34.582 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -355.940528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.940528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372860 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.892 local terms energy: -125.476233 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.203 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -346.065801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.065801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.881685 (E_RNA) where: Base-Base interactions energy: -230.279 where: short stacking energy: -82.011 Base-Backbone interact. energy: -1.219 local terms energy: -115.383507 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -21.630 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -356.590736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.590736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161100 (E_RNA) where: Base-Base interactions energy: -236.186 where: short stacking energy: -106.194 Base-Backbone interact. energy: -1.485 local terms energy: -119.489916 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -32.546 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -492.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.696875 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -154.712 Base-Backbone interact. energy: 0.427 local terms energy: -161.418618 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -456.464542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.464542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.905025 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.201 local terms energy: -149.484241 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -44.986 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -469.203852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828678 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.019 local terms energy: -164.242313 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -416.567940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596135 (E_RNA) where: Base-Base interactions energy: -282.576 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.175 local terms energy: -133.845233 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -33.604 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -432.414888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.457624 (E_RNA) where: Base-Base interactions energy: -283.315 where: short stacking energy: -124.118 Base-Backbone interact. energy: 0.568 local terms energy: -149.711081 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.628 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -375.158029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469403 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.520 local terms energy: -131.803855 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -408.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.326459 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.046 local terms energy: -146.975619 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -36.481 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -354.630981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.630981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.871611 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.194 local terms energy: -119.084910 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -354.722273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184665 (E_RNA) where: Base-Base interactions energy: -232.900 where: short stacking energy: -98.441 Base-Backbone interact. energy: 0.907 local terms energy: -123.191882 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -22.662 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -333.950880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.743328 (E_RNA) where: Base-Base interactions energy: -216.038 where: short stacking energy: -96.973 Base-Backbone interact. energy: -1.034 local terms energy: -118.671132 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -499.502320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642947 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.360 local terms energy: -163.757765 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.164 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: 387 Temperature: 0.950000 Total energy: -464.006238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.370004 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.108 local terms energy: -157.346564 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -465.986523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725396 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.327 local terms energy: -164.987000 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -44.115 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -462.870454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.870454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736802 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.089 local terms energy: -155.213200 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -411.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511406 (E_RNA) where: Base-Base interactions energy: -269.979 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.103 local terms energy: -142.429922 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -399.531350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.531350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.041109 (E_RNA) where: Base-Base interactions energy: -268.300 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.656 local terms energy: -131.085695 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.107 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -388.277749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.277749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.820323 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -122.019 Base-Backbone interact. energy: 1.770 local terms energy: -130.534765 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -362.952494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677200 (E_RNA) where: Base-Base interactions energy: -239.564 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.843 local terms energy: -124.269918 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -367.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.375554 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.697 local terms energy: -123.187915 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -25.535 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -349.494746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.156735 (E_RNA) where: Base-Base interactions energy: -233.885 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.751 local terms energy: -117.520156 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -491.944802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.944802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.043754 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.314 local terms energy: -163.116453 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -455.355054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.077490 (E_RNA) where: Base-Base interactions energy: -298.828 where: short stacking energy: -127.972 Base-Backbone interact. energy: 0.686 local terms energy: -158.934767 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -448.675469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.959589 (E_RNA) where: Base-Base interactions energy: -298.728 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.770 local terms energy: -149.461828 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -43.238 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -458.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.123874 (E_RNA) where: Base-Base interactions energy: -314.000 where: short stacking energy: -149.404 Base-Backbone interact. energy: 0.037 local terms energy: -145.161614 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -44.899 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -387.931735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.931735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.024200 (E_RNA) where: Base-Base interactions energy: -248.046 where: short stacking energy: -103.234 Base-Backbone interact. energy: 1.135 local terms energy: -141.113442 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -28.060 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -384.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.894877 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.146 local terms energy: -133.641318 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.669 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -405.216024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.216024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.833963 (E_RNA) where: Base-Base interactions energy: -265.320 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.063 local terms energy: -140.451015 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -355.341881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644122 (E_RNA) where: Base-Base interactions energy: -239.173 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.473 local terms energy: -115.998764 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -351.240871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.240871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359550 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.399 local terms energy: -107.162482 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.853 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: 388 Temperature: 1.350000 Total energy: -353.207113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.546168 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.347 local terms energy: -129.268879 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -23.469 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -487.103981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.103981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301778 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.006 local terms energy: -164.630285 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -45.386 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -470.436718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.436718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795430 (E_RNA) where: Base-Base interactions energy: -315.107 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.913 local terms energy: -154.775290 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -449.449486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689196 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.146 local terms energy: -147.124698 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -41.595 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -431.359540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.359540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.607472 (E_RNA) where: Base-Base interactions energy: -298.596 where: short stacking energy: -122.817 Base-Backbone interact. energy: 0.127 local terms energy: -133.138244 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -33.157 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -403.627720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.627720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946266 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.295 local terms energy: -133.312129 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -36.436 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -401.458689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022640 (E_RNA) where: Base-Base interactions energy: -263.201 where: short stacking energy: -105.107 Base-Backbone interact. energy: -1.499 local terms energy: -137.322929 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -369.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.414478 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -108.947 Base-Backbone interact. energy: 0.489 local terms energy: -126.512396 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 3.584 (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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -368.701001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.701001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899463 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.118 local terms energy: -134.433073 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 3.198 (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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -359.494900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.909996 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.417 local terms energy: -128.253500 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -24.411 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -341.857739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.857739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.028870 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.115 local terms energy: -119.146553 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -480.108130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238983 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.389 local terms energy: -165.649524 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -464.357981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.357981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.076030 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -144.537 Base-Backbone interact. energy: 3.297 local terms energy: -156.631964 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -448.015718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.015718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.165310 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.425 local terms energy: -152.110881 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -41.072 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -442.617605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.617605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.701955 (E_RNA) where: Base-Base interactions energy: -296.807 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.794 local terms energy: -145.100645 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -41.370 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -388.796343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.984608 (E_RNA) where: Base-Base interactions energy: -242.177 where: short stacking energy: -118.751 Base-Backbone interact. energy: 2.334 local terms energy: -149.141245 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -30.111 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: 390 Temperature: 1.150000 Total energy: -394.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.861841 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -111.351 Base-Backbone interact. energy: -0.824 local terms energy: -137.077949 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -390.025640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461232 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.190 local terms energy: -145.808096 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -367.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.293703 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -98.051 Base-Backbone interact. energy: 1.378 local terms energy: -120.586555 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -354.205181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.205181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504113 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.839 local terms energy: -123.254078 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -328.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.229105 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.509 local terms energy: -98.483621 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -484.321967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033992 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.106 local terms energy: -155.104663 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -43.150 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -473.075124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226729 (E_RNA) where: Base-Base interactions energy: -301.969 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.625 local terms energy: -170.632582 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -444.390334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.390334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.485626 (E_RNA) where: Base-Base interactions energy: -290.888 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.310 local terms energy: -154.287013 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -432.592852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.592852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.865163 (E_RNA) where: Base-Base interactions energy: -289.459 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.238 local terms energy: -143.167461 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.245 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -405.741931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.741931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.864171 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -118.152 Base-Backbone interact. energy: 0.057 local terms energy: -132.395326 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -412.259814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.259814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.487151 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.110 local terms energy: -142.975620 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -38.624 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -396.406699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.406699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.607582 (E_RNA) where: Base-Base interactions energy: -263.834 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.770 local terms energy: -132.003446 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.752 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -352.725406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.681827 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.355 local terms energy: -114.714514 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -361.229175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.229175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422143 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.124 local terms energy: -122.682257 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -25.213 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -354.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.696148 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -101.025 Base-Backbone interact. energy: 1.262 local terms energy: -123.139303 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -483.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.462689 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.350 local terms energy: -167.408290 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -46.098 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -476.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.962024 (E_RNA) where: Base-Base interactions energy: -310.289 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.108 local terms energy: -166.564673 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -439.476633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.476633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.891242 (E_RNA) where: Base-Base interactions energy: -293.147 where: short stacking energy: -132.329 Base-Backbone interact. energy: 0.210 local terms energy: -146.954896 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -42.111 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -434.711841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.711841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589608 (E_RNA) where: Base-Base interactions energy: -290.227 where: short stacking energy: -135.035 Base-Backbone interact. energy: -0.414 local terms energy: -144.948795 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -428.841534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.008427 (E_RNA) where: Base-Base interactions energy: -277.510 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.814 local terms energy: -151.684290 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -376.799803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952594 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.374 local terms energy: -126.182377 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -377.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023003 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.960 local terms energy: -129.292614 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.025 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -387.599188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703873 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.456 local terms energy: -134.135529 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -36.604 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.748734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.583726 (E_RNA) where: Base-Base interactions energy: -226.669 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.214 local terms energy: -114.700676 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -363.910491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.136681 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -105.316 Base-Backbone interact. energy: 3.960 local terms energy: -127.933760 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -29.663 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -488.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293267 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.264 local terms energy: -168.920037 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -46.148 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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -477.772776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.772776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892055 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.071 local terms energy: -153.490445 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.428 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -465.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377341 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -140.338 Base-Backbone interact. energy: -1.097 local terms energy: -151.011774 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -43.225 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -417.685504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.685504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.042324 (E_RNA) where: Base-Base interactions energy: -278.648 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.175 local terms energy: -139.218607 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.817 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -414.740516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.128146 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.341 local terms energy: -143.873622 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -393.651765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.099364 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.516 local terms energy: -125.998366 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -396.883324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.883324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219425 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.762 local terms energy: -139.587386 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -373.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.790704 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.446 local terms energy: -127.674654 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.568 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -385.473699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.473699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.751761 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -110.529 Base-Backbone interact. energy: 0.476 local terms energy: -124.789905 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.922 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -332.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.080638 (E_RNA) where: Base-Base interactions energy: -215.844 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.522 local terms energy: -116.715148 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -498.805208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097788 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.009 local terms energy: -164.656825 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.021 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -471.156430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.462813 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.615 local terms energy: -155.377445 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.236 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -458.614809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.504728 (E_RNA) where: Base-Base interactions energy: -301.139 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.139 local terms energy: -158.227041 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -425.557317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.406505 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.018 local terms energy: -150.261704 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -39.169 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -417.707127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.707127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388822 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -121.537 Base-Backbone interact. energy: 0.332 local terms energy: -148.189036 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -400.326750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.326750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.792836 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -111.556 Base-Backbone interact. energy: -1.036 local terms energy: -137.402432 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -30.915 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -383.256742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.256742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.814990 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -105.992 Base-Backbone interact. energy: 2.134 local terms energy: -132.959206 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -28.682 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -351.634296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198016 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.261 local terms energy: -123.738485 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -367.182694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.182694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561712 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -98.282 Base-Backbone interact. energy: -1.284 local terms energy: -134.461016 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -345.352224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.352224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.457921 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.415 local terms energy: -105.196179 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -22.958 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -492.496284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.632683 (E_RNA) where: Base-Base interactions energy: -330.143 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.216 local terms energy: -162.273563 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -44.119 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -464.705875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.705875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877344 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.434 local terms energy: -157.810894 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -471.668467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.668467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.715330 (E_RNA) where: Base-Base interactions energy: -310.624 where: short stacking energy: -142.191 Base-Backbone interact. energy: 0.339 local terms energy: -161.430146 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -43.686 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -421.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.484967 (E_RNA) where: Base-Base interactions energy: -280.480 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.607 local terms energy: -141.398301 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -407.103452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.976409 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.079 local terms energy: -135.671828 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -380.175547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.175547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718839 (E_RNA) where: Base-Base interactions energy: -241.955 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.766 local terms energy: -137.997321 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -380.022784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113314 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.677 local terms energy: -127.680461 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -376.326217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.965871 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.029 local terms energy: -136.545722 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -375.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.668668 (E_RNA) where: Base-Base interactions energy: -260.705 where: short stacking energy: -113.162 Base-Backbone interact. energy: -0.684 local terms energy: -115.279239 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -313.154140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.154140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.054986 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.511 local terms energy: -119.501814 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -483.354259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.504401 (E_RNA) where: Base-Base interactions energy: -318.400 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.189 local terms energy: -164.915460 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.832 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -469.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.598357 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.921 local terms energy: -158.786135 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -441.997141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.209711 (E_RNA) where: Base-Base interactions energy: -290.252 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.211 local terms energy: -151.745884 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -441.423133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.423133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.765304 (E_RNA) where: Base-Base interactions energy: -303.863 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.022 local terms energy: -137.880890 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.212 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -395.698629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.698629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.151375 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -111.829 Base-Backbone interact. energy: 0.567 local terms energy: -135.929063 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -29.577 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -385.348591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.348591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631304 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.165 local terms energy: -127.170284 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -392.714421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.714421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418977 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -121.652 Base-Backbone interact. energy: -2.364 local terms energy: -138.815056 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -370.027623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.027623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499901 (E_RNA) where: Base-Base interactions energy: -248.678 where: short stacking energy: -107.994 Base-Backbone interact. energy: -1.052 local terms energy: -120.769841 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -28.621 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -352.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.967943 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.079 local terms energy: -121.775313 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -24.722 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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -324.362421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914335 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -87.171 Base-Backbone interact. energy: 0.200 local terms energy: -115.176444 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -24.867 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -484.547583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793517 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.025 local terms energy: -158.781009 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -457.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.769198 (E_RNA) where: Base-Base interactions energy: -297.997 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.350 local terms energy: -159.421947 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.449 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -456.778592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.314942 (E_RNA) where: Base-Base interactions energy: -303.340 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.158 local terms energy: -153.816201 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -42.840 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -421.801713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589436 (E_RNA) where: Base-Base interactions energy: -274.681 where: short stacking energy: -132.509 Base-Backbone interact. energy: 1.229 local terms energy: -149.138243 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -422.210083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.210083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.907685 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.560 local terms energy: -141.131462 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -39.063 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -387.050779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058371 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.125 local terms energy: -126.568692 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -383.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.985215 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -104.674 Base-Backbone interact. energy: 0.513 local terms energy: -129.654963 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.752 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: 397 Temperature: 1.250000 Total energy: -378.692098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.692098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312201 (E_RNA) where: Base-Base interactions energy: -243.259 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.846 local terms energy: -135.206822 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -369.458147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.458147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.816965 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -108.202 Base-Backbone interact. energy: 0.693 local terms energy: -111.239549 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -29.124 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -329.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478664 (E_RNA) where: Base-Base interactions energy: -224.320 where: short stacking energy: -98.261 Base-Backbone interact. energy: -0.299 local terms energy: -104.859536 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -483.536980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914203 (E_RNA) where: Base-Base interactions energy: -328.995 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.045 local terms energy: -154.873658 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.818 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -450.865764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.865764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.433966 (E_RNA) where: Base-Base interactions energy: -310.298 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.703 local terms energy: -140.432848 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -477.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.502080 (E_RNA) where: Base-Base interactions energy: -323.246 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.078 local terms energy: -154.178150 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.899 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -420.912092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.912092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.042260 (E_RNA) where: Base-Base interactions energy: -275.854 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.191 local terms energy: -144.997060 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -34.237 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -421.388947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.388947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.088950 (E_RNA) where: Base-Base interactions energy: -283.626 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.199 local terms energy: -138.264656 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -415.204806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.204806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.338493 (E_RNA) where: Base-Base interactions energy: -274.237 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.921 local terms energy: -140.180437 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.194 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -386.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.090810 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.120 local terms energy: -139.447371 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -34.761 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -357.121747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.121747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.612750 (E_RNA) where: Base-Base interactions energy: -233.808 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.335 local terms energy: -123.469438 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -30.932 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -360.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.517486 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -106.490 Base-Backbone interact. energy: 1.136 local terms energy: -127.106922 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -359.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.467472 (E_RNA) where: Base-Base interactions energy: -227.207 where: short stacking energy: -96.809 Base-Backbone interact. energy: -1.348 local terms energy: -130.912849 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -32.501 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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -490.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769703 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.018 local terms energy: -169.152934 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.221 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -473.379696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.379696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503831 (E_RNA) where: Base-Base interactions energy: -310.282 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.037 local terms energy: -163.184834 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -44.838 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -453.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565550 (E_RNA) where: Base-Base interactions energy: -300.838 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.225 local terms energy: -152.502512 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -36.201 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -416.210030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.470840 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.293 local terms energy: -145.524952 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -36.376 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -398.919140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.919140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538429 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.313 local terms energy: -138.224525 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -397.002539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.568785 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.405 local terms energy: -142.144501 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -374.316320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.634671 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.218 local terms energy: -121.620187 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -367.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.945325 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.331 local terms energy: -127.423128 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -382.246024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.918893 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.126 local terms energy: -134.835622 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -35.007 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -356.458864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.458864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037480 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -114.117 Base-Backbone interact. energy: -1.697 local terms energy: -108.147137 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -30.607 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -500.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.482297 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.349 local terms energy: -167.120163 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -473.885082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310456 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.362 local terms energy: -155.367238 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -441.669348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.669348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820881 (E_RNA) where: Base-Base interactions energy: -295.108 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.799 local terms energy: -145.914217 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -420.500261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.500261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.732584 (E_RNA) where: Base-Base interactions energy: -270.395 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.226 local terms energy: -150.112131 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -41.102 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: 400 Temperature: 1.100000 Total energy: -392.526468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.526468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825358 (E_RNA) where: Base-Base interactions energy: -269.593 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.967 local terms energy: -122.265241 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -32.935 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -400.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.090888 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.174 local terms energy: -135.434258 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -376.052128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255536 (E_RNA) where: Base-Base interactions energy: -242.656 where: short stacking energy: -105.135 Base-Backbone interact. energy: -1.382 local terms energy: -132.217704 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -35.885 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: 400 Temperature: 1.250000 Total energy: -360.479498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.479498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789943 (E_RNA) where: Base-Base interactions energy: -238.901 where: short stacking energy: -105.433 Base-Backbone interact. energy: 1.341 local terms energy: -123.229930 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -26.971 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -345.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.251227 (E_RNA) where: Base-Base interactions energy: -223.468 where: short stacking energy: -88.941 Base-Backbone interact. energy: 0.405 local terms energy: -123.188770 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -326.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298859 (E_RNA) where: Base-Base interactions energy: -215.554 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.470 local terms energy: -111.274440 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -24.408 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -497.826773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916863 (E_RNA) where: Base-Base interactions energy: -331.463 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.189 local terms energy: -166.264415 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.739 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -473.074731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.074731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.149017 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.050 local terms energy: -161.282464 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -469.401578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.653036 (E_RNA) where: Base-Base interactions energy: -308.865 where: short stacking energy: -136.994 Base-Backbone interact. energy: -1.029 local terms energy: -159.759635 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -45.724 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -392.816409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.816409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.143781 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -115.545 Base-Backbone interact. energy: -1.042 local terms energy: -141.677704 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -28.151 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -434.894835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.894835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.365133 (E_RNA) where: Base-Base interactions energy: -292.270 where: short stacking energy: -133.290 Base-Backbone interact. energy: 0.298 local terms energy: -143.392537 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -39.634 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -405.803580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.803580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.559861 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.370 local terms energy: -141.054288 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -400.548474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.548474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.851803 (E_RNA) where: Base-Base interactions energy: -272.887 where: short stacking energy: -121.268 Base-Backbone interact. energy: -0.727 local terms energy: -129.237212 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -345.560272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.560272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073114 (E_RNA) where: Base-Base interactions energy: -222.159 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.969 local terms energy: -122.945834 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -25.314 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -368.096164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.096164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.283479 (E_RNA) where: Base-Base interactions energy: -237.396 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.187 local terms energy: -131.700655 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -345.888339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.620182 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.277 local terms energy: -117.855632 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -31.789 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -481.388982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.388982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902698 (E_RNA) where: Base-Base interactions energy: -317.536 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.051 local terms energy: -164.315137 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -484.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520327 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -147.454 Base-Backbone interact. energy: -1.124 local terms energy: -163.480557 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -45.763 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: 402 Temperature: 1.000000 Total energy: -457.844833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.844833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755705 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -136.837 Base-Backbone interact. energy: -1.240 local terms energy: -148.451383 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -415.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.924197 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.121 local terms energy: -152.582923 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -425.696351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.949704 (E_RNA) where: Base-Base interactions energy: -288.426 where: short stacking energy: -109.330 Base-Backbone interact. energy: 0.601 local terms energy: -138.124775 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.195 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -412.419871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.419871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.226474 (E_RNA) where: Base-Base interactions energy: -285.668 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.358 local terms energy: -127.916686 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -379.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.394931 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.572 local terms energy: -124.462983 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -25.211 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -367.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097564 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.260 local terms energy: -123.249659 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -348.156172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.156172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.831033 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.438 local terms energy: -126.433647 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -26.542 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -333.477814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.477814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998815 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -95.785 Base-Backbone interact. energy: 0.052 local terms energy: -107.360247 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -22.219 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -476.676950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.676950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.909085 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.503 local terms energy: -153.482367 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -493.743498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484326 (E_RNA) where: Base-Base interactions energy: -330.695 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.110 local terms energy: -163.679207 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -459.603247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742532 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.307 local terms energy: -155.145866 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -42.071 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: 403 Temperature: 1.050000 Total energy: -428.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.228197 (E_RNA) where: Base-Base interactions energy: -279.579 where: short stacking energy: -117.381 Base-Backbone interact. energy: -1.560 local terms energy: -148.089098 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -400.078884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.230948 (E_RNA) where: Base-Base interactions energy: -266.762 where: short stacking energy: -106.767 Base-Backbone interact. energy: 0.845 local terms energy: -134.313963 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -30.315 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -421.955687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.955687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.128062 (E_RNA) where: Base-Base interactions energy: -281.475 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.452 local terms energy: -140.201696 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -36.609 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -394.109696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.109696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.972881 (E_RNA) where: Base-Base interactions energy: -265.446 where: short stacking energy: -109.137 Base-Backbone interact. energy: -1.108 local terms energy: -128.419235 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -363.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.198412 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.389 local terms energy: -124.158671 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -24.464 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -371.679398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.679398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562165 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -100.622 Base-Backbone interact. energy: 0.133 local terms energy: -110.226130 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -348.997252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.997252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.619483 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.789 local terms energy: -114.634020 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -481.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268058 (E_RNA) where: Base-Base interactions energy: -325.670 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.032 local terms energy: -155.565235 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -491.307782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.307782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941452 (E_RNA) where: Base-Base interactions energy: -328.080 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.405 local terms energy: -163.457181 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -464.432427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717621 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.952 local terms energy: -154.185004 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.168 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -451.463433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635497 (E_RNA) where: Base-Base interactions energy: -310.702 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.092 local terms energy: -140.841109 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -43.283 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -413.166346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.411200 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.318 local terms energy: -143.312659 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -393.215309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.215309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.959959 (E_RNA) where: Base-Base interactions energy: -256.997 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.256 local terms energy: -136.707048 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -379.202342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015899 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.362 local terms energy: -125.814166 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -23.355 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -371.805869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.805869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.148330 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.332 local terms energy: -109.658384 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -364.356375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.469315 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -107.121 Base-Backbone interact. energy: 0.985 local terms energy: -130.815016 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -341.945846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757343 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.172 local terms energy: -137.114027 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -486.360648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.360648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644540 (E_RNA) where: Base-Base interactions energy: -332.506 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.026 local terms energy: -154.112016 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -485.647857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090994 (E_RNA) where: Base-Base interactions energy: -318.425 where: short stacking energy: -156.905 Base-Backbone interact. energy: 0.008 local terms energy: -167.674233 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -464.012434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064280 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.083 local terms energy: -151.036223 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -40.554 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -454.718407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.493451 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.529 local terms energy: -153.547961 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -403.643144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.643144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.908936 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.074 local terms energy: -145.007857 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -359.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398699 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -99.309 Base-Backbone interact. energy: -1.552 local terms energy: -132.855642 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -375.508103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.835347 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -108.759 Base-Backbone interact. energy: 0.118 local terms energy: -129.319061 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -376.496511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.775234 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -107.016 Base-Backbone interact. energy: 1.441 local terms energy: -128.381591 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.365 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: 405 Temperature: 1.300000 Total energy: -362.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.535206 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -98.885 Base-Backbone interact. energy: -1.388 local terms energy: -131.941815 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -325.658409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684036 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -89.210 Base-Backbone interact. energy: 0.058 local terms energy: -107.764667 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -490.279912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450039 (E_RNA) where: Base-Base interactions energy: -328.084 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.741 local terms energy: -161.625495 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -469.151220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.151220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.051243 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.739 local terms energy: -153.264408 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -37.922 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -457.252118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.252118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538684 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.619 local terms energy: -156.940226 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -38.538 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: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -441.935639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.935639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454371 (E_RNA) where: Base-Base interactions energy: -295.337 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.364 local terms energy: -146.753091 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -376.198844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.198844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.606365 (E_RNA) where: Base-Base interactions energy: -253.213 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.023 local terms energy: -123.370582 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -396.606777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.112641 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -116.952 Base-Backbone interact. energy: 0.205 local terms energy: -139.346000 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.199 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -367.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.502067 (E_RNA) where: Base-Base interactions energy: -238.908 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.291 local terms energy: -129.303388 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -364.130909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212639 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.149 local terms energy: -124.875335 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -26.300 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: 406 Temperature: 1.300000 Total energy: -355.112844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503856 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.832 local terms energy: -113.841402 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -336.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.387369 (E_RNA) where: Base-Base interactions energy: -229.733 where: short stacking energy: -93.897 Base-Backbone interact. energy: 2.893 local terms energy: -110.547802 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -493.946260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309329 (E_RNA) where: Base-Base interactions energy: -340.850 where: short stacking energy: -147.038 Base-Backbone interact. energy: -1.638 local terms energy: -151.820484 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -45.873 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -470.590997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.912526 (E_RNA) where: Base-Base interactions energy: -318.872 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.832 local terms energy: -151.208978 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.472 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -452.836721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.836721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.511153 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.453 local terms energy: -144.211982 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -439.107394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.107394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.022117 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.167 local terms energy: -149.733835 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -394.774899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.774899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960304 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.825 local terms energy: -128.940320 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -32.845 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -415.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.493545 (E_RNA) where: Base-Base interactions energy: -277.981 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.898 local terms energy: -137.614954 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -35.644 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -372.195471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.195471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561652 (E_RNA) where: Base-Base interactions energy: -244.056 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.434 local terms energy: -128.071203 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -31.345 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -357.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.491655 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -100.778 Base-Backbone interact. energy: -0.071 local terms energy: -126.151835 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -361.426968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426062 (E_RNA) where: Base-Base interactions energy: -231.021 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.201 local terms energy: -132.203601 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -359.881375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570715 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.335 local terms energy: -118.273254 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -505.514775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827448 (E_RNA) where: Base-Base interactions energy: -344.961 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.446 local terms energy: -160.420560 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -483.721864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.721864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993333 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.075 local terms energy: -162.438961 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -474.947542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194948 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.884 local terms energy: -150.338020 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -439.724702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.724702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.564020 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -135.464 Base-Backbone interact. energy: 2.622 local terms energy: -155.261801 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -393.972350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.390587 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -109.227 Base-Backbone interact. energy: -1.949 local terms energy: -139.880058 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -30.860 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -398.013220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.013220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.314652 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.626 local terms energy: -134.631479 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -26.991 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -373.158639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.158639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.570094 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.235 local terms energy: -120.325946 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -28.587 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -387.095807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.095807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250039 (E_RNA) where: Base-Base interactions energy: -242.858 where: short stacking energy: -105.191 Base-Backbone interact. energy: 1.417 local terms energy: -145.809444 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.440 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -364.989612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.571848 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.180 local terms energy: -124.474788 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -345.810686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.810686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203503 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -103.872 Base-Backbone interact. energy: 2.388 local terms energy: -126.930183 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -499.615340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.615340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.905555 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.645 local terms energy: -164.494798 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.723 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -478.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281630 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.097 local terms energy: -155.534545 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -466.324099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.324099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.460769 (E_RNA) where: Base-Base interactions energy: -309.705 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.112 local terms energy: -156.867239 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.536 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: 409 Temperature: 1.050000 Total energy: -425.873943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.873943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.024774 (E_RNA) where: Base-Base interactions energy: -277.247 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.658 local terms energy: -148.119232 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -39.078 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -402.987733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.987733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.329625 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -114.752 Base-Backbone interact. energy: 0.422 local terms energy: -143.978296 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -32.757 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -410.140421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.140421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.394733 (E_RNA) where: Base-Base interactions energy: -274.341 where: short stacking energy: -122.273 Base-Backbone interact. energy: -0.235 local terms energy: -135.818119 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -37.942 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -387.101249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813943 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.153 local terms energy: -139.009513 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.994 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -377.946346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.946346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900594 (E_RNA) where: Base-Base interactions energy: -236.613 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.452 local terms energy: -141.835919 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -374.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131383 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.605 local terms energy: -142.120366 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -28.601 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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -354.382245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.382245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059002 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.629 local terms energy: -116.510477 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -28.883 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -495.368269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.600170 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.916 local terms energy: -164.115931 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.452669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975630 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.240 local terms energy: -154.341190 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -446.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.287111 (E_RNA) where: Base-Base interactions energy: -307.432 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.520 local terms energy: -139.334504 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -417.019236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.019236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.340614 (E_RNA) where: Base-Base interactions energy: -272.995 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.055 local terms energy: -144.290098 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -32.949 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -429.345502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.345502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.742020 (E_RNA) where: Base-Base interactions energy: -280.193 where: short stacking energy: -127.931 Base-Backbone interact. energy: 0.288 local terms energy: -149.837035 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.892 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: 410 Temperature: 1.150000 Total energy: -392.290313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.290313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.488832 (E_RNA) where: Base-Base interactions energy: -263.788 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.448 local terms energy: -128.252370 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -391.937414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.937414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317634 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.250 local terms energy: -130.791225 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -26.949 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -388.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.308157 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.188 local terms energy: -124.634928 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -366.404820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.404820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934512 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.251 local terms energy: -120.688002 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -377.757002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.232632 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.765 local terms energy: -120.818302 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -33.095 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -485.119324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.119324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287902 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.207 local terms energy: -157.867837 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -47.392 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: 411 Temperature: 0.950000 Total energy: -476.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011324 (E_RNA) where: Base-Base interactions energy: -326.868 where: short stacking energy: -139.304 Base-Backbone interact. energy: -1.086 local terms energy: -149.057772 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -445.579298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.579298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810743 (E_RNA) where: Base-Base interactions energy: -303.060 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.982 local terms energy: -141.768266 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -35.266 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -447.421862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.421862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.108552 (E_RNA) where: Base-Base interactions energy: -292.152 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.687 local terms energy: -155.268841 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -408.663254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.663254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.889467 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.197 local terms energy: -140.371380 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -413.950022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.950022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.151861 (E_RNA) where: Base-Base interactions energy: -278.951 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.419 local terms energy: -134.781557 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -375.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743783 (E_RNA) where: Base-Base interactions energy: -249.530 where: short stacking energy: -106.361 Base-Backbone interact. energy: -1.000 local terms energy: -125.214234 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -23.608 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -349.820104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.271896 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -99.288 Base-Backbone interact. energy: -1.568 local terms energy: -122.690980 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -23.077 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -369.657414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.610589 (E_RNA) where: Base-Base interactions energy: -240.480 where: short stacking energy: -106.516 Base-Backbone interact. energy: 4.870 local terms energy: -135.000915 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -341.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173843 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.323 local terms energy: -121.392775 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -26.608 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -496.906011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.906011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.391462 (E_RNA) where: Base-Base interactions energy: -328.104 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.712 local terms energy: -168.575442 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -479.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.662524 (E_RNA) where: Base-Base interactions energy: -325.880 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.037 local terms energy: -153.745489 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -43.522 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -448.409666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.521020 (E_RNA) where: Base-Base interactions energy: -294.820 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.260 local terms energy: -153.440797 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.217 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: 412 Temperature: 1.050000 Total energy: -401.128884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.383806 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -117.921 Base-Backbone interact. energy: 2.337 local terms energy: -148.683947 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -33.325 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -400.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.843564 (E_RNA) where: Base-Base interactions energy: -268.652 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.135 local terms energy: -132.056389 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -28.361 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -418.865167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.865167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.858544 (E_RNA) where: Base-Base interactions energy: -273.930 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.050 local terms energy: -145.878553 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -376.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.130749 (E_RNA) where: Base-Base interactions energy: -241.043 where: short stacking energy: -103.790 Base-Backbone interact. energy: -1.853 local terms energy: -134.234826 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -357.174379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742170 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.088 local terms energy: -135.172374 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -361.702454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.702454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493186 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -91.399 Base-Backbone interact. energy: 1.335 local terms energy: -132.679724 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -27.959 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -333.940609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.940609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547057 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.063 local terms energy: -102.241596 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -499.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927741 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.160 local terms energy: -171.929045 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -45.763 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: 413 Temperature: 0.950000 Total energy: -461.593879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.593879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075171 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.225 local terms energy: -154.007126 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -481.779862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.779862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.303894 (E_RNA) where: Base-Base interactions energy: -325.010 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.230 local terms energy: -157.063491 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.927 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -429.211488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.211488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.427483 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.297 local terms energy: -136.751286 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -29.806 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -397.843260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.843260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784161 (E_RNA) where: Base-Base interactions energy: -258.463 where: short stacking energy: -114.778 Base-Backbone interact. energy: 0.380 local terms energy: -140.700907 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -407.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.720265 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -113.827 Base-Backbone interact. energy: -1.078 local terms energy: -137.212684 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -362.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.830302 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.256 local terms energy: -118.163069 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -26.854 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: 413 Temperature: 1.250000 Total energy: -369.773955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.773955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.659536 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.181 local terms energy: -141.107751 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -350.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.908653 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.264 local terms energy: -120.899216 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -333.478107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.072652 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.432 local terms energy: -109.249344 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -20.852 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -465.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320041 (E_RNA) where: Base-Base interactions energy: -307.638 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.096 local terms energy: -157.586286 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.897 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: 414 Temperature: 0.950000 Total energy: -456.234291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.234291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.664063 (E_RNA) where: Base-Base interactions energy: -293.600 where: short stacking energy: -138.210 Base-Backbone interact. energy: -1.392 local terms energy: -161.672766 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -41.889 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -473.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148873 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.545 local terms energy: -162.344598 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.046 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -432.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.994889 (E_RNA) where: Base-Base interactions energy: -293.418 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.189 local terms energy: -139.387734 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -403.369428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.369428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.969158 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.130 local terms energy: -143.031855 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -417.663378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.663378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921654 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.134 local terms energy: -137.476160 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -35.417 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -369.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.767333 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.120 local terms energy: -122.951588 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -32.200 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -362.966526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.159082 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -97.981 Base-Backbone interact. energy: -1.132 local terms energy: -119.529004 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -358.927518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.352736 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.321 local terms energy: -122.020118 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -357.644658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.644658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.572355 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.422 local terms energy: -126.437018 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -468.323448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118554 (E_RNA) where: Base-Base interactions energy: -308.322 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.292 local terms energy: -160.503631 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -38.545 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -477.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409361 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -138.455 Base-Backbone interact. energy: 0.128 local terms energy: -160.432726 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -454.340629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.340629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.745320 (E_RNA) where: Base-Base interactions energy: -310.410 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.093 local terms energy: -144.242036 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -430.393221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.695537 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -131.083 Base-Backbone interact. energy: 0.720 local terms energy: -147.857178 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -423.181740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.181740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.679449 (E_RNA) where: Base-Base interactions energy: -274.891 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.732 local terms energy: -148.056718 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -404.592831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.592831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.713382 (E_RNA) where: Base-Base interactions energy: -278.268 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.129 local terms energy: -126.315908 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -29.953 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -377.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.396937 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.471 local terms energy: -128.482854 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -373.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.190350 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.188 local terms energy: -125.815677 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -26.078 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: 415 Temperature: 1.300000 Total energy: -371.935260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.935260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.719928 (E_RNA) where: Base-Base interactions energy: -243.258 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.636 local terms energy: -128.825817 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -362.245276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.245276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.838239 (E_RNA) where: Base-Base interactions energy: -232.639 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.258 local terms energy: -129.941216 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -29.302 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -486.162753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.162753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403629 (E_RNA) where: Base-Base interactions energy: -322.975 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.440 local terms energy: -162.989235 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -45.043 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -448.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659567 (E_RNA) where: Base-Base interactions energy: -299.274 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.225 local terms energy: -149.160172 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.298 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: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -467.587342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.800170 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.100 local terms energy: -151.268615 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -437.952187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.952187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317478 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.258 local terms energy: -153.465674 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -39.766 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -415.120696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.120696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100596 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -121.133 Base-Backbone interact. energy: -0.277 local terms energy: -138.139702 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -405.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.443585 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.373 local terms energy: -130.471223 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -36.493 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -350.413682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.413682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.682273 (E_RNA) where: Base-Base interactions energy: -244.209 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.425 local terms energy: -106.047625 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -23.249 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: 416 Temperature: 1.250000 Total energy: -348.988423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.988423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.721085 (E_RNA) where: Base-Base interactions energy: -234.311 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.614 local terms energy: -114.796097 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -391.153056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.892488 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -119.948 Base-Backbone interact. energy: 0.272 local terms energy: -123.460009 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -346.178003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.178003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.826270 (E_RNA) where: Base-Base interactions energy: -239.360 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.120 local terms energy: -107.346191 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -481.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.282110 (E_RNA) where: Base-Base interactions energy: -326.072 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.356 local terms energy: -155.854240 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.614 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -480.191153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.191153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.365082 (E_RNA) where: Base-Base interactions energy: -320.358 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.432 local terms energy: -159.575163 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -44.853 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: 417 Temperature: 1.000000 Total energy: -464.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.187215 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.220 local terms energy: -145.297510 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -442.102665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.102665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762490 (E_RNA) where: Base-Base interactions energy: -289.944 where: short stacking energy: -127.557 Base-Backbone interact. energy: -1.085 local terms energy: -151.733227 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -406.419909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.419909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.534444 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.909 local terms energy: -145.234491 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -396.529615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.529615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623761 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.622 local terms energy: -132.567396 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -29.914 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -395.860476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.490905 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.231 local terms energy: -133.492704 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -30.537 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -371.768087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.294224 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -104.860 Base-Backbone interact. energy: 1.338 local terms energy: -138.273696 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -371.323993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.323993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292515 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.368 local terms energy: -132.999860 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -324.520924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625456 (E_RNA) where: Base-Base interactions energy: -207.402 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.224 local terms energy: -118.999662 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -481.421955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.421955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.829816 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.120 local terms energy: -161.309416 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -472.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.556605 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -142.159 Base-Backbone interact. energy: -2.152 local terms energy: -162.909318 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -476.092776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.092776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396936 (E_RNA) where: Base-Base interactions energy: -315.948 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.405 local terms energy: -160.044547 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -454.788546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.788546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438040 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.153 local terms energy: -159.336939 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -47.300 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -418.704083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.704083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156160 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -122.247 Base-Backbone interact. energy: -0.218 local terms energy: -133.176410 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -37.358 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: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -376.549824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.960512 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -105.389 Base-Backbone interact. energy: -0.224 local terms energy: -133.077363 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -26.467 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: 418 Temperature: 1.200000 Total energy: -368.058296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.488637 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.586 local terms energy: -128.390921 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -28.455 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: 418 Temperature: 1.250000 Total energy: -370.250381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.849194 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.301 local terms energy: -122.480414 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -364.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.110810 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.340 local terms energy: -127.613484 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -23.229 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: 418 Temperature: 1.350000 Total energy: -341.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982372 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.210 local terms energy: -124.469274 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -469.961278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.961278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096633 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -142.814 Base-Backbone interact. energy: -2.032 local terms energy: -158.103398 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -468.607387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.607387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.890663 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -141.523 Base-Backbone interact. energy: 0.412 local terms energy: -149.359381 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -459.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012215 (E_RNA) where: Base-Base interactions energy: -318.018 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.992 local terms energy: -141.002417 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -39.639 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -462.583719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023483 (E_RNA) where: Base-Base interactions energy: -299.475 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.623 local terms energy: -162.925288 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -449.570140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.570140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864871 (E_RNA) where: Base-Base interactions energy: -304.555 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.180 local terms energy: -145.129839 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -35.126 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -392.749777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.201812 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -122.953 Base-Backbone interact. energy: -0.260 local terms energy: -131.956936 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -405.799272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.799272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.076261 (E_RNA) where: Base-Base interactions energy: -263.953 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.193 local terms energy: -141.929690 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -33.647 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -367.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186050 (E_RNA) where: Base-Base interactions energy: -241.866 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.172 local terms energy: -126.148129 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -24.987 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -374.419619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.621442 (E_RNA) where: Base-Base interactions energy: -264.653 where: short stacking energy: -120.149 Base-Backbone interact. energy: 0.489 local terms energy: -111.457315 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -345.275268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.275268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.925853 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.260 local terms energy: -112.329413 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -29.575 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -487.510248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.510248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671924 (E_RNA) where: Base-Base interactions energy: -327.069 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.115 local terms energy: -160.488175 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -41.381 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -471.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.664481 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.617 local terms energy: -141.947193 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -41.006 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -465.163562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498688 (E_RNA) where: Base-Base interactions energy: -316.504 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.511 local terms energy: -148.484033 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.143 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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -449.974377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.974377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.767886 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.305 local terms energy: -147.414896 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -445.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.689056 (E_RNA) where: Base-Base interactions energy: -293.502 where: short stacking energy: -136.857 Base-Backbone interact. energy: 1.016 local terms energy: -153.203303 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -395.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.178996 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.153 local terms energy: -145.125858 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -28.299 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -383.272793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283785 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -119.941 Base-Backbone interact. energy: 0.980 local terms energy: -126.345538 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -370.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.658029 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.622 local terms energy: -129.967699 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -29.037 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: 420 Temperature: 1.300000 Total energy: -350.741405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.741405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.216962 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.089 local terms energy: -118.944830 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -338.999112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.088927 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.247 local terms energy: -113.409427 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -19.159 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -488.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006160 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.630 local terms energy: -159.546820 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -489.147663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378838 (E_RNA) where: Base-Base interactions energy: -327.953 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.209 local terms energy: -161.216991 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.880 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -473.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.535196 (E_RNA) where: Base-Base interactions energy: -312.372 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.432 local terms energy: -160.731505 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -448.491875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.491875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.585366 (E_RNA) where: Base-Base interactions energy: -307.128 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.454 local terms energy: -141.003634 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -434.363505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.363505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672218 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.023 local terms energy: -155.049359 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -43.616 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -377.195688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.073947 (E_RNA) where: Base-Base interactions energy: -247.109 where: short stacking energy: -99.638 Base-Backbone interact. energy: 0.901 local terms energy: -131.866257 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -22.878 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -391.773815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.773815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893485 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.733 local terms energy: -139.826589 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -366.538891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.594718 (E_RNA) where: Base-Base interactions energy: -246.717 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.025 local terms energy: -121.852228 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -370.006288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.405673 (E_RNA) where: Base-Base interactions energy: -234.064 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.619 local terms energy: -135.722674 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -33.077 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -352.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.588209 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.328 local terms energy: -115.154600 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -498.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825672 (E_RNA) where: Base-Base interactions energy: -327.310 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.471 local terms energy: -171.044824 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -490.377545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.095674 (E_RNA) where: Base-Base interactions energy: -335.986 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.134 local terms energy: -154.975280 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -461.495196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.396520 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.703 local terms energy: -161.109043 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -437.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.063645 (E_RNA) where: Base-Base interactions energy: -283.805 where: short stacking energy: -138.958 Base-Backbone interact. energy: 0.826 local terms energy: -155.084433 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -43.166 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -447.689909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.689909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943640 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -126.248 Base-Backbone interact. energy: 1.650 local terms energy: -148.727824 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -387.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589185 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.070 local terms energy: -136.013097 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -383.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.472444 (E_RNA) where: Base-Base interactions energy: -262.731 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.872 local terms energy: -124.868627 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -357.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.896745 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -103.042 Base-Backbone interact. energy: -1.840 local terms energy: -108.089619 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -26.162 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -342.778700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.281496 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.144 local terms energy: -121.887120 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -23.251 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -337.386719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400924 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -97.191 Base-Backbone interact. energy: 2.197 local terms energy: -113.107180 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -505.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995742 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.352 local terms energy: -171.944076 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -47.923 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -482.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708488 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -139.660 Base-Backbone interact. energy: -1.226 local terms energy: -173.477964 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -463.731818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.252485 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.283 local terms energy: -159.640242 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.318 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -458.420993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.420993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532670 (E_RNA) where: Base-Base interactions energy: -303.539 where: short stacking energy: -132.961 Base-Backbone interact. energy: -2.219 local terms energy: -152.774056 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -43.892 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -434.588010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.588010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.892990 (E_RNA) where: Base-Base interactions energy: -291.736 where: short stacking energy: -128.536 Base-Backbone interact. energy: 0.707 local terms energy: -143.864372 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.768 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -398.390725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.088696 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -126.446 Base-Backbone interact. energy: -1.394 local terms energy: -122.402669 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -379.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.418167 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.512 local terms energy: -131.843523 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -368.653609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.247116 (E_RNA) where: Base-Base interactions energy: -248.184 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.291 local terms energy: -120.771940 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -24.936 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -347.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.869558 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.061 local terms energy: -127.521585 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -352.973272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.973272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.201374 (E_RNA) where: Base-Base interactions energy: -230.716 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.653 local terms energy: -123.832276 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -501.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.539882 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.216 local terms energy: -164.964545 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.736 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -477.518874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.518874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740404 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.517 local terms energy: -161.952986 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.609 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: 424 Temperature: 1.000000 Total energy: -469.907276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.907276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.305487 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.116 local terms energy: -152.941957 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -448.818090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.818090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966546 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -138.738 Base-Backbone interact. energy: -1.108 local terms energy: -148.144976 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -45.501 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -418.283758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.283758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.594347 (E_RNA) where: Base-Base interactions energy: -295.227 where: short stacking energy: -121.798 Base-Backbone interact. energy: -0.945 local terms energy: -122.421407 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -36.423 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -401.100161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.100161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496452 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.942 local terms energy: -145.363229 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -37.011 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -398.723135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.723135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777274 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -110.382 Base-Backbone interact. energy: -1.174 local terms energy: -138.099246 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -365.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823855 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.788 local terms energy: -125.748870 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -384.149189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.149189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.396608 (E_RNA) where: Base-Base interactions energy: -242.698 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.074 local terms energy: -141.624110 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -35.297 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: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -363.060449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.060449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.000693 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -105.584 Base-Backbone interact. energy: 2.855 local terms energy: -105.564696 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -490.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229134 (E_RNA) where: Base-Base interactions energy: -324.251 where: short stacking energy: -142.442 Base-Backbone interact. energy: 1.320 local terms energy: -167.297995 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -45.287 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -480.621185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000041 (E_RNA) where: Base-Base interactions energy: -319.994 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.214 local terms energy: -161.219888 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.061 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -453.640977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.640977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.877063 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -126.264 Base-Backbone interact. energy: -1.808 local terms energy: -155.874966 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -40.887 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: 425 Temperature: 1.050000 Total energy: -467.393779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.393779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748731 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.370 local terms energy: -163.568634 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.421 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -388.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.004317 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.229 local terms energy: -137.165940 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -386.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.385476 (E_RNA) where: Base-Base interactions energy: -256.821 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.954 local terms energy: -129.610966 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -38.351 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -375.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189322 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -106.186 Base-Backbone interact. energy: 1.747 local terms energy: -125.472323 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -375.033118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.033118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522039 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -108.707 Base-Backbone interact. energy: 0.363 local terms energy: -130.570064 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -339.339296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791911 (E_RNA) where: Base-Base interactions energy: -231.318 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.738 local terms energy: -108.736104 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -362.478751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487495 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.233 local terms energy: -124.596328 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -491.318497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.480904 (E_RNA) where: Base-Base interactions energy: -337.303 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.155 local terms energy: -154.023244 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -42.741 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -464.366862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.692161 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.834 local terms energy: -163.743799 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -39.807 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -486.882496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039231 (E_RNA) where: Base-Base interactions energy: -331.396 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.170 local terms energy: -155.473706 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -436.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.726626 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.817 local terms energy: -134.975496 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -37.934 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -412.604979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.432274 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -116.642 Base-Backbone interact. energy: 0.698 local terms energy: -155.572552 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -414.338733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.883277 (E_RNA) where: Base-Base interactions energy: -278.136 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.146 local terms energy: -138.601600 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -367.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.247307 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.696 local terms energy: -131.901634 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -31.458 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -368.797603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735703 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.209 local terms energy: -128.323912 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.155 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -371.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.418080 (E_RNA) where: Base-Base interactions energy: -242.737 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.730 local terms energy: -127.951882 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -328.490276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.490276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.345172 (E_RNA) where: Base-Base interactions energy: -230.135 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.209 local terms energy: -99.001020 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -505.622642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952228 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -143.012 Base-Backbone interact. energy: 0.589 local terms energy: -169.646207 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -486.694378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815464 (E_RNA) where: Base-Base interactions energy: -334.566 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.979 local terms energy: -151.271218 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -48.873 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -466.947134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.097553 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.590 local terms energy: -154.669623 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.489 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -434.778055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.778055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.995955 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.101 local terms energy: -146.949705 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -410.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.035080 (E_RNA) where: Base-Base interactions energy: -268.226 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.407 local terms energy: -142.402177 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.020 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -392.567476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656917 (E_RNA) where: Base-Base interactions energy: -252.625 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.089 local terms energy: -139.943049 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -29.646 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -390.613293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898985 (E_RNA) where: Base-Base interactions energy: -252.421 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.009 local terms energy: -138.468845 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -34.413 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -377.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178105 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.248 local terms energy: -126.954838 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -381.873150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.873150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.916016 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.218 local terms energy: -127.154365 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -349.181895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460209 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -92.326 Base-Backbone interact. energy: 1.933 local terms energy: -119.046416 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -28.468 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: 428 Temperature: 0.900000 Total energy: -493.758761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.758761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861165 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.336 local terms energy: -158.607439 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.406 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -482.990051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.990051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317610 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -138.783 Base-Backbone interact. energy: 0.312 local terms energy: -156.693066 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.687 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -458.823971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.260870 (E_RNA) where: Base-Base interactions energy: -303.349 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.262 local terms energy: -155.649715 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -430.563963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.563963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.122745 (E_RNA) where: Base-Base interactions energy: -288.812 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.029 local terms energy: -142.282318 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -42.406 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: 428 Temperature: 1.100000 Total energy: -397.915760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.915760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.476288 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -119.375 Base-Backbone interact. energy: 2.018 local terms energy: -137.202664 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -38.625 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -388.729299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.729299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.099812 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -112.909 Base-Backbone interact. energy: 2.604 local terms energy: -142.959932 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -35.306 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -384.229896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.229896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862618 (E_RNA) where: Base-Base interactions energy: -254.090 where: short stacking energy: -119.425 Base-Backbone interact. energy: 0.371 local terms energy: -131.143869 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -357.116966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.116966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292822 (E_RNA) where: Base-Base interactions energy: -223.508 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.340 local terms energy: -133.444434 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.417 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -355.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895714 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -101.217 Base-Backbone interact. energy: 1.747 local terms energy: -123.952314 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -358.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.351774 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.343 local terms energy: -123.946254 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -491.182097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.182097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017141 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.244 local terms energy: -162.001445 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -458.858907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324251 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -137.351 Base-Backbone interact. energy: 1.203 local terms energy: -157.812148 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.505 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -479.570802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.570802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610055 (E_RNA) where: Base-Base interactions energy: -326.911 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.093 local terms energy: -152.605485 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.750 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -415.648434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.755450 (E_RNA) where: Base-Base interactions energy: -276.606 where: short stacking energy: -129.101 Base-Backbone interact. energy: -0.085 local terms energy: -139.064990 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -37.263 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -407.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.405617 (E_RNA) where: Base-Base interactions energy: -277.779 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.560 local terms energy: -129.065970 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -35.748 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: 429 Temperature: 1.150000 Total energy: -401.060957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.060957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.510454 (E_RNA) where: Base-Base interactions energy: -279.394 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.124 local terms energy: -121.992298 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -403.575836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.575836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.552610 (E_RNA) where: Base-Base interactions energy: -262.509 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.364 local terms energy: -141.679840 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -359.830788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305124 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.389 local terms energy: -123.307593 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -28.012 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: 429 Temperature: 1.300000 Total energy: -365.494424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603060 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -106.631 Base-Backbone interact. energy: -1.153 local terms energy: -124.463283 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -346.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.560204 (E_RNA) where: Base-Base interactions energy: -243.317 where: short stacking energy: -102.167 Base-Backbone interact. energy: 1.301 local terms energy: -105.544599 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -30.130 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -500.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193752 (E_RNA) where: Base-Base interactions energy: -333.724 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.276 local terms energy: -166.194088 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.587 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: 430 Temperature: 0.950000 Total energy: -451.389738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.862579 (E_RNA) where: Base-Base interactions energy: -300.476 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.337 local terms energy: -151.050018 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -478.430509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407703 (E_RNA) where: Base-Base interactions energy: -316.045 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.140 local terms energy: -163.223131 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -419.365920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.739518 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.015 local terms energy: -151.881344 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -413.715572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.715572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.965533 (E_RNA) where: Base-Base interactions energy: -269.386 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.918 local terms energy: -143.660967 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -390.602345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.820731 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.194 local terms energy: -125.897853 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -30.758 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -387.326365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.326365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.777720 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.364 local terms energy: -122.230408 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -366.261387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.261387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366986 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.260 local terms energy: -124.039093 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -30.536 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -346.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.445062 (E_RNA) where: Base-Base interactions energy: -232.057 where: short stacking energy: -93.867 Base-Backbone interact. energy: 0.728 local terms energy: -116.116517 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -325.318711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.318711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.392846 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.497 local terms energy: -114.331212 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -497.222129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.700631 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -148.354 Base-Backbone interact. energy: 1.953 local terms energy: -168.414212 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -488.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.959167 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -151.063 Base-Backbone interact. energy: -1.298 local terms energy: -152.684785 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -45.243 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -455.627198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977213 (E_RNA) where: Base-Base interactions energy: -305.821 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.208 local terms energy: -149.948052 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -420.237645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.521172 (E_RNA) where: Base-Base interactions energy: -271.938 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.007 local terms energy: -148.576181 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -393.262738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.262738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.612226 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.949 local terms energy: -137.041706 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -396.007563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.007563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625728 (E_RNA) where: Base-Base interactions energy: -258.060 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.638 local terms energy: -137.927512 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -376.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.971618 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.145 local terms energy: -121.107397 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -30.363 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -359.830444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.830444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.110807 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.190 local terms energy: -126.747050 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -22.972 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -362.371034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.371034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.842970 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -114.702 Base-Backbone interact. energy: -1.466 local terms energy: -123.988304 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -340.811470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.811470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791981 (E_RNA) where: Base-Base interactions energy: -234.607 where: short stacking energy: -89.465 Base-Backbone interact. energy: -1.126 local terms energy: -106.058691 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -21.999 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: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -494.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.077878 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.330 local terms energy: -168.019598 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -485.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441135 (E_RNA) where: Base-Base interactions energy: -316.353 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.309 local terms energy: -168.778466 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.943 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -444.732895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.732895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.903622 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.168 local terms energy: -152.492554 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -412.794041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.794041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.940348 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.416 local terms energy: -146.630796 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -404.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.738010 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -125.189 Base-Backbone interact. energy: 0.041 local terms energy: -138.916960 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -34.996 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -391.582175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.582175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843216 (E_RNA) where: Base-Base interactions energy: -268.711 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.130 local terms energy: -123.002939 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.675 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -377.131250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.131250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.414845 (E_RNA) where: Base-Base interactions energy: -241.960 where: short stacking energy: -109.479 Base-Backbone interact. energy: 0.527 local terms energy: -135.982197 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -361.277036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.277036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.598035 (E_RNA) where: Base-Base interactions energy: -236.725 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.728 local terms energy: -124.144969 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -25.569 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -362.929423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.929423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.478788 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.161 local terms energy: -118.317756 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -346.520324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.912981 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.010 local terms energy: -112.953338 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -26.884 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -497.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003703 (E_RNA) where: Base-Base interactions energy: -331.082 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.551 local terms energy: -166.370250 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.463 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: 433 Temperature: 0.950000 Total energy: -495.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.306416 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.318 local terms energy: -166.795606 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -448.072620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.072620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.110689 (E_RNA) where: Base-Base interactions energy: -300.248 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.395 local terms energy: -147.467494 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -415.930850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.930850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.280275 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.082 local terms energy: -144.755053 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -405.731262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.442701 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.404 local terms energy: -148.584705 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -416.998605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.998605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.176483 (E_RNA) where: Base-Base interactions energy: -285.645 where: short stacking energy: -119.854 Base-Backbone interact. energy: 0.164 local terms energy: -131.694864 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.982 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -385.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865366 (E_RNA) where: Base-Base interactions energy: -248.056 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.466 local terms energy: -137.343211 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -35.689 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -361.597015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.597015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.108525 (E_RNA) where: Base-Base interactions energy: -229.735 where: short stacking energy: -100.070 Base-Backbone interact. energy: -1.041 local terms energy: -131.332411 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -357.778181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.778181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453780 (E_RNA) where: Base-Base interactions energy: -236.306 where: short stacking energy: -111.991 Base-Backbone interact. energy: 0.805 local terms energy: -122.953373 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -360.437831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.437831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.818682 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.075 local terms energy: -117.270812 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -491.522400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.934403 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -155.480 Base-Backbone interact. energy: 0.083 local terms energy: -162.991313 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -481.429703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801130 (E_RNA) where: Base-Base interactions energy: -312.512 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.418 local terms energy: -168.871320 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.806 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -425.446966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.446966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.977502 (E_RNA) where: Base-Base interactions energy: -274.015 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.674 local terms energy: -152.637178 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.343 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -443.824984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.824984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.932965 (E_RNA) where: Base-Base interactions energy: -300.398 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.206 local terms energy: -143.327993 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -416.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.186813 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.696 local terms energy: -147.060471 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -40.559 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -406.075189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.075189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.543299 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.562 local terms energy: -147.602887 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.686 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -367.152563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989635 (E_RNA) where: Base-Base interactions energy: -246.884 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.180 local terms energy: -120.926047 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -364.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208837 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.769 local terms energy: -125.916758 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -361.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.631034 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.253 local terms energy: -119.829716 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -340.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.647227 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.235 local terms energy: -112.920845 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -22.833 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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -487.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.355072 (E_RNA) where: Base-Base interactions energy: -335.594 where: short stacking energy: -153.428 Base-Backbone interact. energy: 1.031 local terms energy: -152.792054 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -41.439 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -477.106809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.106809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.313135 (E_RNA) where: Base-Base interactions energy: -319.000 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.441 local terms energy: -157.872383 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -48.080 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -424.664663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.664663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103111 (E_RNA) where: Base-Base interactions energy: -275.571 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.260 local terms energy: -149.271624 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -444.177400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.000072 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.218 local terms energy: -145.388481 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -444.990557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.990557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.485166 (E_RNA) where: Base-Base interactions energy: -302.663 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.121 local terms energy: -142.701140 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -41.063 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -387.766791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.918633 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.427 local terms energy: -142.335147 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.375 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -384.924325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.924325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156632 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.664 local terms energy: -138.306295 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -364.614733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934618 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.269 local terms energy: -122.875124 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -28.446 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -355.986435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.986435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599503 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -110.731 Base-Backbone interact. energy: -1.741 local terms energy: -129.739571 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -31.626 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -338.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.660456 (E_RNA) where: Base-Base interactions energy: -235.404 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.177 local terms energy: -104.079137 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -492.590190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.590190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880256 (E_RNA) where: Base-Base interactions energy: -321.333 where: short stacking energy: -149.704 Base-Backbone interact. energy: 0.520 local terms energy: -172.067857 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -463.152506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.152506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.582646 (E_RNA) where: Base-Base interactions energy: -310.407 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.024 local terms energy: -153.151434 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -39.651 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -457.780072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.458888 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -142.827 Base-Backbone interact. energy: -1.670 local terms energy: -160.118039 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -456.999997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900785 (E_RNA) where: Base-Base interactions energy: -307.005 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.164 local terms energy: -150.732404 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -419.076204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.076204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.358121 (E_RNA) where: Base-Base interactions energy: -272.461 where: short stacking energy: -119.297 Base-Backbone interact. energy: 0.302 local terms energy: -147.198353 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.503 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -402.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023944 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.571 local terms energy: -133.703058 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.466 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -393.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.898135 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.119 local terms energy: -129.353435 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -384.460385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893047 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.138 local terms energy: -120.606462 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -351.298690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.298690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572839 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -96.867 Base-Backbone interact. energy: -0.443 local terms energy: -110.980362 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -339.311894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.560303 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -85.609 Base-Backbone interact. energy: 0.055 local terms energy: -114.768128 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -26.331 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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -492.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231240 (E_RNA) where: Base-Base interactions energy: -326.404 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.052 local terms energy: -165.775662 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -46.408 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -471.917458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.469216 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -147.617 Base-Backbone interact. energy: 1.025 local terms energy: -165.686017 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.363 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -471.019664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273358 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.059 local terms energy: -158.728478 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.596 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -445.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.024982 (E_RNA) where: Base-Base interactions energy: -295.120 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.111 local terms energy: -151.793348 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -419.435459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.435459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.964203 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.276 local terms energy: -132.364133 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -384.202367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.145918 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.078 local terms energy: -136.724876 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -370.870853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.425576 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.113 local terms energy: -137.917648 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -33.808 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -392.641153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.450288 (E_RNA) where: Base-Base interactions energy: -260.604 where: short stacking energy: -116.050 Base-Backbone interact. energy: -1.397 local terms energy: -131.449478 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -40.100 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -390.640901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884195 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.518 local terms energy: -132.206041 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -344.394600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.988702 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.898 local terms energy: -129.777250 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -27.537 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -488.268327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.268327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530449 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.005 local terms energy: -172.913674 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.053 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -473.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.719159 (E_RNA) where: Base-Base interactions energy: -321.543 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.759 local terms energy: -151.416805 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.105 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -438.999640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.999640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324492 (E_RNA) where: Base-Base interactions energy: -296.528 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.668 local terms energy: -142.129028 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -34.774 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -430.784317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.029273 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.313 local terms energy: -133.398163 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -394.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.361096 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.069 local terms energy: -132.274497 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -28.041 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -392.760234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.760234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.454173 (E_RNA) where: Base-Base interactions energy: -255.928 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.164 local terms energy: -137.362586 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -419.063111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.063111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.360446 (E_RNA) where: Base-Base interactions energy: -285.982 where: short stacking energy: -115.920 Base-Backbone interact. energy: 2.131 local terms energy: -135.509848 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -375.684906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793957 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.345 local terms energy: -132.128674 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -32.794 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -346.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.210986 (E_RNA) where: Base-Base interactions energy: -228.056 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.169 local terms energy: -118.985764 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -357.235427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.639393 (E_RNA) where: Base-Base interactions energy: -243.061 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.745 local terms energy: -113.833294 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -27.877 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: 439 Temperature: 0.900000 Total energy: -488.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541325 (E_RNA) where: Base-Base interactions energy: -319.534 where: short stacking energy: -147.028 Base-Backbone interact. energy: -1.134 local terms energy: -167.873531 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.486 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -474.666870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.666870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192978 (E_RNA) where: Base-Base interactions energy: -322.433 where: short stacking energy: -141.301 Base-Backbone interact. energy: -1.615 local terms energy: -151.145712 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -43.913 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -477.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250991 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -149.944 Base-Backbone interact. energy: 0.598 local terms energy: -164.750990 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -46.238 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -442.858492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.244791 (E_RNA) where: Base-Base interactions energy: -294.920 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.249 local terms energy: -148.075393 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -38.711 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -420.533976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.032367 (E_RNA) where: Base-Base interactions energy: -275.935 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.623 local terms energy: -144.474264 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -416.782886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.782886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.990809 (E_RNA) where: Base-Base interactions energy: -267.648 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.485 local terms energy: -148.858476 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -379.272136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.434249 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.770 local terms energy: -126.907749 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.184 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -361.200447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.200447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.666352 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.087 local terms energy: -115.736358 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -334.348988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.615078 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -103.911 Base-Backbone interact. energy: 0.494 local terms energy: -121.348744 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -345.022102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.225783 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.148 local terms energy: -124.974061 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -29.097 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -483.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473619 (E_RNA) where: Base-Base interactions energy: -317.634 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.073 local terms energy: -166.766050 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -455.965246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.965246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.402023 (E_RNA) where: Base-Base interactions energy: -307.756 where: short stacking energy: -130.052 Base-Backbone interact. energy: -1.095 local terms energy: -147.551334 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -463.703523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.259970 (E_RNA) where: Base-Base interactions energy: -318.574 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.029 local terms energy: -145.657393 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -45.613 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -439.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.563455 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.498 local terms energy: -148.719465 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -431.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.745253 (E_RNA) where: Base-Base interactions energy: -283.316 where: short stacking energy: -124.047 Base-Backbone interact. energy: 0.096 local terms energy: -148.525794 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -386.728861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.196548 (E_RNA) where: Base-Base interactions energy: -253.796 where: short stacking energy: -112.782 Base-Backbone interact. energy: 0.177 local terms energy: -133.577710 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.620 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.782959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.782959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.363977 (E_RNA) where: Base-Base interactions energy: -246.532 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.340 local terms energy: -136.491657 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -369.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.611344 (E_RNA) where: Base-Base interactions energy: -243.458 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.446 local terms energy: -125.707677 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -32.808 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -354.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.824069 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.957 local terms energy: -114.697117 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -29.163 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -352.262193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.262193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.696401 (E_RNA) where: Base-Base interactions energy: -229.753 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.377 local terms energy: -122.566383 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -31.446 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: 441 Temperature: 0.900000 Total energy: -496.272953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.272953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174998 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.503 local terms energy: -172.714997 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.559 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -466.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.271473 (E_RNA) where: Base-Base interactions energy: -309.543 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.875 local terms energy: -156.853792 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -41.958 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -448.235943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.458553 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -132.966 Base-Backbone interact. energy: 0.297 local terms energy: -145.857198 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.914 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -437.345627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.345627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.951334 (E_RNA) where: Base-Base interactions energy: -295.248 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.147 local terms energy: -142.555370 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -423.935570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.935570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.517505 (E_RNA) where: Base-Base interactions energy: -288.044 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.996 local terms energy: -135.477660 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -377.404252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.404252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.795718 (E_RNA) where: Base-Base interactions energy: -242.707 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.281 local terms energy: -134.807918 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -26.370 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -400.228347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.652357 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -122.408 Base-Backbone interact. energy: 0.231 local terms energy: -128.836429 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -383.519438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127752 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.832 local terms energy: -143.785631 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -366.695247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.130932 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -102.966 Base-Backbone interact. energy: 0.682 local terms energy: -134.126622 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -31.872 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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -353.058656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.058656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380252 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.118 local terms energy: -131.783087 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -32.963 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -495.303585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649300 (E_RNA) where: Base-Base interactions energy: -324.925 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.253 local terms energy: -170.470864 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -468.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.372980 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.673 local terms energy: -148.553792 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.926 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: 442 Temperature: 1.000000 Total energy: -449.798990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.798990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.792185 (E_RNA) where: Base-Base interactions energy: -299.848 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.155 local terms energy: -150.789240 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -459.421829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835335 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.277 local terms energy: -153.991706 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -431.771611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.771611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.980842 (E_RNA) where: Base-Base interactions energy: -286.478 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.519 local terms energy: -144.983446 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -384.812638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.976172 (E_RNA) where: Base-Base interactions energy: -246.691 where: short stacking energy: -99.768 Base-Backbone interact. energy: 0.843 local terms energy: -139.127290 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -33.773 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -402.413577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.668718 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.044 local terms energy: -135.570813 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -351.376413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.376413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.842836 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.735 local terms energy: -122.333946 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -347.125909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351926 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.609 local terms energy: -111.828694 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -24.141 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: 442 Temperature: 1.350000 Total energy: -348.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945587 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -101.405 Base-Backbone interact. energy: -1.071 local terms energy: -108.593346 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -29.043 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -500.713766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.020389 (E_RNA) where: Base-Base interactions energy: -341.261 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.023 local terms energy: -159.736104 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -465.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.205137 (E_RNA) where: Base-Base interactions energy: -315.830 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.307 local terms energy: -150.068262 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -39.981 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -458.842121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.842121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.097146 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -143.532 Base-Backbone interact. energy: 0.545 local terms energy: -147.841684 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -41.433 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -447.301721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.301721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.438707 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.992 local terms energy: -162.044949 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -44.249 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -411.501007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.501007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.795479 (E_RNA) where: Base-Base interactions energy: -274.113 where: short stacking energy: -117.118 Base-Backbone interact. energy: 0.540 local terms energy: -138.222724 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -28.767 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: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -417.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.486296 (E_RNA) where: Base-Base interactions energy: -278.027 where: short stacking energy: -118.859 Base-Backbone interact. energy: -1.677 local terms energy: -138.782838 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -383.134184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201053 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.928 local terms energy: -126.242041 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -386.267044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.174563 (E_RNA) where: Base-Base interactions energy: -265.796 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.484 local terms energy: -120.894446 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -357.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438392 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -112.623 Base-Backbone interact. energy: 5.092 local terms energy: -116.462861 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -28.498 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: 443 Temperature: 1.350000 Total energy: -356.681214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.643451 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -109.258 Base-Backbone interact. energy: 0.732 local terms energy: -115.701097 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -28.330 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -491.968328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019120 (E_RNA) where: Base-Base interactions energy: -326.200 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.584 local terms energy: -165.235007 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -41.816 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -457.163951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.325474 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.068 local terms energy: -154.642347 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -41.594 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: 444 Temperature: 1.000000 Total energy: -451.078975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.078975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350663 (E_RNA) where: Base-Base interactions energy: -285.626 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.267 local terms energy: -165.457923 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.188 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -427.064321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.064321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.510707 (E_RNA) where: Base-Base interactions energy: -280.015 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.111 local terms energy: -147.385289 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.899 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -410.497038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.497038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.823834 (E_RNA) where: Base-Base interactions energy: -261.880 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.179 local terms energy: -148.764953 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -30.052 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -418.317871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.317871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.562507 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.100 local terms energy: -143.754382 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.984 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -366.486079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.486079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.939090 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.593 local terms energy: -126.148694 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -380.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515897 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -107.597 Base-Backbone interact. energy: 0.717 local terms energy: -125.067489 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -356.301096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.301096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.819696 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -104.788 Base-Backbone interact. energy: 0.252 local terms energy: -114.466869 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -29.678 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -374.435627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.870118 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -105.796 Base-Backbone interact. energy: 0.557 local terms energy: -121.644181 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -33.729 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: 445 Temperature: 0.900000 Total energy: -496.120780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.293736 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.305 local terms energy: -162.924311 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -46.435 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -474.905462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181280 (E_RNA) where: Base-Base interactions energy: -321.399 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.457 local terms energy: -153.325709 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.658 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -452.089928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.089928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155933 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -130.603 Base-Backbone interact. energy: -1.337 local terms energy: -149.540542 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -436.920443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.920443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.957228 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.559 local terms energy: -155.221895 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.046 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -383.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110900 (E_RNA) where: Base-Base interactions energy: -249.419 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.213 local terms energy: -134.478925 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -32.898 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -398.524428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.658246 (E_RNA) where: Base-Base interactions energy: -269.736 where: short stacking energy: -116.194 Base-Backbone interact. energy: -1.204 local terms energy: -127.717871 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -32.146 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -367.389824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.866731 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.295 local terms energy: -121.179993 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -35.031 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -367.559282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.559282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855041 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.558 local terms energy: -127.047756 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -372.975633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.975633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449391 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.702 local terms energy: -127.535910 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -38.346 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -354.147748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.147748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171644 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.843 local terms energy: -126.798533 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -481.544482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890153 (E_RNA) where: Base-Base interactions energy: -310.586 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.110 local terms energy: -171.194504 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -455.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.023898 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.714 local terms energy: -159.608208 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -465.138775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.138775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.287635 (E_RNA) where: Base-Base interactions energy: -306.934 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.518 local terms energy: -157.835831 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.169 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -430.652696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.652696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983094 (E_RNA) where: Base-Base interactions energy: -286.468 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.093 local terms energy: -144.422065 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -412.403188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.403188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.118482 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.182 local terms energy: -144.311400 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.688 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -390.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.138933 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.593 local terms energy: -132.349795 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -376.188510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.188510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.827900 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -112.791 Base-Backbone interact. energy: 2.379 local terms energy: -125.299131 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.900 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -387.634194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.132981 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -117.114 Base-Backbone interact. energy: 1.443 local terms energy: -126.579888 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.553 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -355.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657721 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -103.022 Base-Backbone interact. energy: 0.599 local terms energy: -117.731849 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -353.502558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.502558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255479 (E_RNA) where: Base-Base interactions energy: -228.959 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.908 local terms energy: -124.389056 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -25.071 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -468.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323089 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.262 local terms energy: -165.530526 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.028 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -478.026579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.102708 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.059 local terms energy: -160.483740 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -45.322 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -465.408202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.628258 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.240 local terms energy: -156.169364 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -448.076072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.076072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.159152 (E_RNA) where: Base-Base interactions energy: -296.686 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.195 local terms energy: -152.277988 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -403.059068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.059068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.923139 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -125.209 Base-Backbone interact. energy: 1.101 local terms energy: -135.101308 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -403.118606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.118606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.588842 (E_RNA) where: Base-Base interactions energy: -268.956 where: short stacking energy: -122.478 Base-Backbone interact. energy: 0.055 local terms energy: -137.688659 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -398.645928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124808 (E_RNA) where: Base-Base interactions energy: -276.483 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.266 local terms energy: -122.375618 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -25.571 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -413.786572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.786572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660821 (E_RNA) where: Base-Base interactions energy: -280.903 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.622 local terms energy: -133.136032 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -361.098648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.098648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908130 (E_RNA) where: Base-Base interactions energy: -238.452 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.795 local terms energy: -122.661540 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -29.811 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -324.451053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.451053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589421 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.618 local terms energy: -100.206943 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -30.278 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -480.161941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.228478 (E_RNA) where: Base-Base interactions energy: -318.854 where: short stacking energy: -155.101 Base-Backbone interact. energy: 0.670 local terms energy: -162.044037 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -45.149 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -464.250463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.849193 (E_RNA) where: Base-Base interactions energy: -307.132 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.333 local terms energy: -157.384697 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -470.374227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.691313 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.401 local terms energy: -164.112123 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -430.071349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.350784 (E_RNA) where: Base-Base interactions energy: -292.555 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.484 local terms energy: -137.311941 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -36.730 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: 448 Temperature: 1.100000 Total energy: -422.043729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150337 (E_RNA) where: Base-Base interactions energy: -271.978 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.587 local terms energy: -149.585458 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.643 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -426.783870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.783870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.269005 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.534 local terms energy: -146.636990 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -392.755262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.919105 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.266 local terms energy: -132.645932 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.066 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -367.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662076 (E_RNA) where: Base-Base interactions energy: -245.610 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.298 local terms energy: -121.754600 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -24.688 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -345.100052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.100052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.675247 (E_RNA) where: Base-Base interactions energy: -222.165 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.157 local terms energy: -123.353022 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -29.147 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -359.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579630 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.169 local terms energy: -120.331011 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -27.382 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: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -479.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336036 (E_RNA) where: Base-Base interactions energy: -322.123 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.985 local terms energy: -157.227348 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.613 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -461.350657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.474320 (E_RNA) where: Base-Base interactions energy: -299.106 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.293 local terms energy: -162.074906 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -41.693 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -464.898451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.120026 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -130.306 Base-Backbone interact. energy: 0.200 local terms energy: -152.181702 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -41.288 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -437.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.707387 (E_RNA) where: Base-Base interactions energy: -288.808 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.440 local terms energy: -150.459393 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -441.933580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.933580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.137452 (E_RNA) where: Base-Base interactions energy: -289.308 where: short stacking energy: -121.680 Base-Backbone interact. energy: -1.061 local terms energy: -151.768115 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -39.950 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -419.181333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.181333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.203758 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.195 local terms energy: -130.422591 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -382.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.714433 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -120.240 Base-Backbone interact. energy: 1.249 local terms energy: -130.472100 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -358.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.059946 (E_RNA) where: Base-Base interactions energy: -240.871 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.472 local terms energy: -117.717167 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -349.624763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.283426 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.278 local terms energy: -114.585393 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -33.300 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -331.396119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.818636 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -92.317 Base-Backbone interact. energy: -1.470 local terms energy: -109.529193 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.507 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -484.932072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.952432 (E_RNA) where: Base-Base interactions energy: -318.860 where: short stacking energy: -142.929 Base-Backbone interact. energy: 0.874 local terms energy: -166.966203 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -45.530 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -445.441378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.429806 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.135 local terms energy: -157.372699 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -461.903986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258208 (E_RNA) where: Base-Base interactions energy: -301.142 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.547 local terms energy: -160.569483 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -43.498 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -405.812073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.812073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.173761 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.081 local terms energy: -141.807230 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -36.978 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -423.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143183 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.339 local terms energy: -148.215885 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.874 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -403.206708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.206708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.745628 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -112.591 Base-Backbone interact. energy: -1.323 local terms energy: -145.271915 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.574 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -375.980256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.302229 (E_RNA) where: Base-Base interactions energy: -249.441 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.079 local terms energy: -126.781895 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -30.822 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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -347.233349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.233349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.447951 (E_RNA) where: Base-Base interactions energy: -248.675 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.326 local terms energy: -99.447213 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -9.057 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -347.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.122353 (E_RNA) where: Base-Base interactions energy: -229.436 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.394 local terms energy: -122.291962 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 4.673 (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: 450 Temperature: 1.350000 Total energy: -348.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.760121 (E_RNA) where: Base-Base interactions energy: -233.871 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.414 local terms energy: -118.474652 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -492.463868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.463868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.579699 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -142.802 Base-Backbone interact. energy: 1.342 local terms energy: -166.536851 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -472.705698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.705698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903771 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.373 local terms energy: -158.579997 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -41.152 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -446.195887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.195887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.513573 (E_RNA) where: Base-Base interactions energy: -294.764 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.031 local terms energy: -151.718202 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.364 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -423.062653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.062653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.312146 (E_RNA) where: Base-Base interactions energy: -271.063 where: short stacking energy: -125.748 Base-Backbone interact. energy: 0.175 local terms energy: -152.423437 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -37.672 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -410.862123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.107735 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -121.112 Base-Backbone interact. energy: -1.412 local terms energy: -143.645775 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -392.779541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.779541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718167 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -109.391 Base-Backbone interact. energy: -1.303 local terms energy: -127.576844 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -371.531115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.531115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709961 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.649 local terms energy: -118.288916 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -26.339 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -387.921107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.921107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.191948 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -99.101 Base-Backbone interact. energy: -1.388 local terms energy: -131.651714 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -29.278 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -359.457717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.457717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617300 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.535 local terms energy: -117.529525 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -350.537162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134183 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.195 local terms energy: -131.969779 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.993 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -487.674796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.674796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.770887 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.150 local terms energy: -166.306817 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.971 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -454.669987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.669987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.869849 (E_RNA) where: Base-Base interactions energy: -291.478 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.224 local terms energy: -163.168494 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -43.456 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -465.505298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.817606 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -141.404 Base-Backbone interact. energy: 1.642 local terms energy: -149.968922 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.280 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -434.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.255212 (E_RNA) where: Base-Base interactions energy: -292.392 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.171 local terms energy: -141.691584 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -395.376261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.603876 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.094 local terms energy: -132.791450 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -411.433808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.714318 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -110.044 Base-Backbone interact. energy: 0.154 local terms energy: -153.269688 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.811 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -384.402791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.402791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.020070 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.248 local terms energy: -133.991308 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -26.360 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -404.884338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.884338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.777889 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -119.240 Base-Backbone interact. energy: 0.557 local terms energy: -145.574606 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.164 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -362.436474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985904 (E_RNA) where: Base-Base interactions energy: -231.340 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.752 local terms energy: -130.894167 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -345.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073663 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.454 local terms energy: -112.283916 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -26.516 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -481.988171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.988171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.724029 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.020 local terms energy: -170.927015 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -45.115 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -475.647339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839392 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.877 local terms energy: -161.509565 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.551 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -446.186272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.347991 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.433 local terms energy: -165.051096 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -44.815 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -423.291185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.291185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376369 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -122.976 Base-Backbone interact. energy: 0.314 local terms energy: -155.757364 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.202 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -440.538919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.538919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.645469 (E_RNA) where: Base-Base interactions energy: -292.484 where: short stacking energy: -132.724 Base-Backbone interact. energy: 1.899 local terms energy: -150.061266 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -42.422 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -398.086195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.496797 (E_RNA) where: Base-Base interactions energy: -265.017 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.432 local terms energy: -133.048002 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -28.243 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -393.567287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147214 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.585 local terms energy: -138.608930 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -370.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.985948 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.611 local terms energy: -114.303187 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -29.908 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -352.170906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.170906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359888 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -105.016 Base-Backbone interact. energy: -0.089 local terms energy: -105.408366 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -361.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.991587 (E_RNA) where: Base-Base interactions energy: -242.694 where: short stacking energy: -114.729 Base-Backbone interact. energy: 1.473 local terms energy: -120.769792 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -485.253544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.253544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.443351 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.167 local terms energy: -156.082500 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -42.973 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -470.393941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.393941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870387 (E_RNA) where: Base-Base interactions energy: -314.481 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.218 local terms energy: -156.171220 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -45.212 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -449.983710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.017856 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.198 local terms energy: -156.764993 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -42.658 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -427.878340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.878340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.923345 (E_RNA) where: Base-Base interactions energy: -273.697 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.542 local terms energy: -153.684600 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -408.722310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.226757 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -116.622 Base-Backbone interact. energy: -0.165 local terms energy: -152.425755 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -36.831 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -411.113568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.113568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579567 (E_RNA) where: Base-Base interactions energy: -277.401 where: short stacking energy: -119.734 Base-Backbone interact. energy: -1.131 local terms energy: -133.047015 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.354 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -370.209237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541324 (E_RNA) where: Base-Base interactions energy: -253.157 where: short stacking energy: -114.879 Base-Backbone interact. energy: 2.136 local terms energy: -119.520399 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -372.831806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029736 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -101.948 Base-Backbone interact. energy: -1.027 local terms energy: -124.625144 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -338.184188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.184188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.473772 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -94.338 Base-Backbone interact. energy: 1.870 local terms energy: -118.770255 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -364.814909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.011942 (E_RNA) where: Base-Base interactions energy: -215.601 where: short stacking energy: -94.655 Base-Backbone interact. energy: -1.625 local terms energy: -148.786211 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -504.483006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.483006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628199 (E_RNA) where: Base-Base interactions energy: -336.998 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.167 local terms energy: -167.462788 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -476.354530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.354530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864522 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.027 local terms energy: -160.672064 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -45.548 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -442.268584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.268584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549884 (E_RNA) where: Base-Base interactions energy: -291.310 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.101 local terms energy: -151.138975 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -431.401764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.401764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.456201 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.063 local terms energy: -151.089356 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.854 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -411.095952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.314861 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.566 local terms energy: -132.993780 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -390.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.608855 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.490 local terms energy: -138.305389 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -406.212663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.212663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.458633 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -111.787 Base-Backbone interact. energy: -1.122 local terms energy: -136.705078 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -385.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543906 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -114.915 Base-Backbone interact. energy: -1.289 local terms energy: -136.690646 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -34.128 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -349.537738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.537738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.288734 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.393 local terms energy: -125.725741 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -345.529157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.529157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874229 (E_RNA) where: Base-Base interactions energy: -228.428 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.781 local terms energy: -116.664625 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.810 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: 456 Temperature: 0.900000 Total energy: -483.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332207 (E_RNA) where: Base-Base interactions energy: -320.945 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.118 local terms energy: -162.269208 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -486.779597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233557 (E_RNA) where: Base-Base interactions energy: -319.869 where: short stacking energy: -148.018 Base-Backbone interact. energy: -1.464 local terms energy: -165.900338 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.012 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -477.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.848278 (E_RNA) where: Base-Base interactions energy: -316.467 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.362 local terms energy: -161.018357 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.601 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -418.681539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.681539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.022542 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -130.701 Base-Backbone interact. energy: 2.804 local terms energy: -150.802226 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -408.103038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.103038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297294 (E_RNA) where: Base-Base interactions energy: -261.453 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.460 local terms energy: -146.384513 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -391.090500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758922 (E_RNA) where: Base-Base interactions energy: -262.558 where: short stacking energy: -123.294 Base-Backbone interact. energy: 0.193 local terms energy: -129.393979 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -31.020 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: 456 Temperature: 1.200000 Total energy: -402.560085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.560085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.764401 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.589 local terms energy: -132.896391 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -39.919 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -392.839441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.839441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.164785 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.126 local terms energy: -127.388396 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -349.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082716 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -88.181 Base-Backbone interact. energy: -2.203 local terms energy: -118.511074 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -25.501 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -370.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155851 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.221 local terms energy: -126.822716 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -487.089304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.089304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132862 (E_RNA) where: Base-Base interactions energy: -324.199 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.581 local terms energy: -162.352988 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -48.234 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -486.672571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.697303 (E_RNA) where: Base-Base interactions energy: -333.231 where: short stacking energy: -145.431 Base-Backbone interact. energy: 0.682 local terms energy: -154.148355 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.447 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: 457 Temperature: 1.000000 Total energy: -446.559815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.559815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.096932 (E_RNA) where: Base-Base interactions energy: -298.417 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.881 local terms energy: -147.798951 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -429.200567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.200567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.933560 (E_RNA) where: Base-Base interactions energy: -281.496 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.068 local terms energy: -148.369403 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -429.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204253 (E_RNA) where: Base-Base interactions energy: -293.482 where: short stacking energy: -126.765 Base-Backbone interact. energy: 0.164 local terms energy: -136.886918 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -408.137930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.137930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.125656 (E_RNA) where: Base-Base interactions energy: -259.616 where: short stacking energy: -112.507 Base-Backbone interact. energy: 0.325 local terms energy: -149.835308 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -385.610410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.610410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912646 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -116.372 Base-Backbone interact. energy: -1.125 local terms energy: -129.591032 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -366.715787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.269482 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.123 local terms energy: -112.793099 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -350.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359533 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.176 local terms energy: -112.684046 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.210 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -334.756449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.756449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.563925 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -81.633 Base-Backbone interact. energy: -0.890 local terms energy: -122.035544 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -497.020218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.275833 (E_RNA) where: Base-Base interactions energy: -337.131 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.052 local terms energy: -160.092840 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -476.063262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180708 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.320 local terms energy: -158.691517 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -39.651 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -431.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538961 (E_RNA) where: Base-Base interactions energy: -293.897 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.317 local terms energy: -137.324579 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.158 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -446.653383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.653383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.732948 (E_RNA) where: Base-Base interactions energy: -287.917 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.996 local terms energy: -157.819512 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.069 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -427.381201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.381201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781997 (E_RNA) where: Base-Base interactions energy: -284.824 where: short stacking energy: -125.709 Base-Backbone interact. energy: 0.032 local terms energy: -142.990499 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -406.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.739305 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.700 local terms energy: -145.297207 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -32.310 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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -373.367676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.367676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547275 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.925 local terms energy: -121.021895 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -27.388 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -345.036891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.036891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173318 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -86.516 Base-Backbone interact. energy: 0.283 local terms energy: -109.181434 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -360.030815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.030815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.326936 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -98.100 Base-Backbone interact. energy: -1.416 local terms energy: -121.273190 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -19.524 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -347.344294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.773023 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.310 local terms energy: -121.616153 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -501.767934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060798 (E_RNA) where: Base-Base interactions energy: -333.127 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.091 local terms energy: -168.842786 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.154 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -477.529707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.529707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821982 (E_RNA) where: Base-Base interactions energy: -323.464 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.288 local terms energy: -154.070693 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -41.612 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -451.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.924354 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.140 local terms energy: -144.921751 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -430.238716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.238716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.556301 (E_RNA) where: Base-Base interactions energy: -279.344 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.252 local terms energy: -150.960389 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -39.962 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -416.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.459141 (E_RNA) where: Base-Base interactions energy: -277.000 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.139 local terms energy: -139.319832 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -399.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.861473 (E_RNA) where: Base-Base interactions energy: -274.356 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.049 local terms energy: -126.456207 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -403.035631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.035631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.525253 (E_RNA) where: Base-Base interactions energy: -268.605 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.186 local terms energy: -134.734298 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -34.756 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: 459 Temperature: 1.250000 Total energy: -355.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.593167 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -83.645 Base-Backbone interact. energy: -1.065 local terms energy: -123.631446 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -14.850 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -341.433903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.433903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.715824 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.489 local terms energy: -114.223502 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -336.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.485708 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.607 local terms energy: -116.795514 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -491.374571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296983 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -138.346 Base-Backbone interact. energy: -1.397 local terms energy: -166.351647 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -479.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383365 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -136.309 Base-Backbone interact. energy: 0.190 local terms energy: -152.093791 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -451.452116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.452116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543604 (E_RNA) where: Base-Base interactions energy: -297.003 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.371 local terms energy: -154.168835 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -36.161 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -443.807707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.071042 (E_RNA) where: Base-Base interactions energy: -292.300 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.951 local terms energy: -151.820440 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -446.083421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.227628 (E_RNA) where: Base-Base interactions energy: -301.333 where: short stacking energy: -126.005 Base-Backbone interact. energy: 4.398 local terms energy: -149.293125 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -42.679 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -411.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.292989 (E_RNA) where: Base-Base interactions energy: -267.283 where: short stacking energy: -118.367 Base-Backbone interact. energy: -1.137 local terms energy: -142.872262 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.859 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -386.906228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.906228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005016 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.884 local terms energy: -122.491427 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -399.683990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.683990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.898638 (E_RNA) where: Base-Base interactions energy: -273.937 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.250 local terms energy: -125.711896 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -355.591722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.765275 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -100.328 Base-Backbone interact. energy: -0.456 local terms energy: -127.009633 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -330.871297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077261 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -93.345 Base-Backbone interact. energy: -0.501 local terms energy: -109.180329 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -20.242 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: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -503.299677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.465259 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.010 local terms energy: -171.818047 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -451.520294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.520294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.777121 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -134.755 Base-Backbone interact. energy: -1.348 local terms energy: -146.862211 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.255 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -458.307549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.307549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.593896 (E_RNA) where: Base-Base interactions energy: -302.182 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.659 local terms energy: -155.753374 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -44.181 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -448.238336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.238336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.269772 (E_RNA) where: Base-Base interactions energy: -305.615 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.281 local terms energy: -142.372851 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -428.380240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.674370 (E_RNA) where: Base-Base interactions energy: -271.208 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.852 local terms energy: -157.614472 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -398.610278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.610278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.005300 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.321 local terms energy: -134.946079 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -26.202 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -388.296328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818807 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.310 local terms energy: -129.891469 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -372.101417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.101417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.345007 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -109.446 Base-Backbone interact. energy: 0.854 local terms energy: -129.986119 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -361.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359855 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -100.248 Base-Backbone interact. energy: -1.261 local terms energy: -126.842347 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -28.904 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -346.026880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.026880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.188176 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.351 local terms energy: -116.703998 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -496.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261872 (E_RNA) where: Base-Base interactions energy: -329.368 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.884 local terms energy: -166.009458 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.819 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -453.640476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.640476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.722225 (E_RNA) where: Base-Base interactions energy: -302.506 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.141 local terms energy: -151.075217 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.008 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: 462 Temperature: 1.000000 Total energy: -462.134989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.255257 (E_RNA) where: Base-Base interactions energy: -297.662 where: short stacking energy: -136.719 Base-Backbone interact. energy: -1.776 local terms energy: -162.817312 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.728 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -435.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.165023 (E_RNA) where: Base-Base interactions energy: -288.350 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.297 local terms energy: -146.517515 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.150 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -422.649600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.649600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043832 (E_RNA) where: Base-Base interactions energy: -277.945 where: short stacking energy: -126.982 Base-Backbone interact. energy: -1.655 local terms energy: -143.444401 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -401.365300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.365300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.480725 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.216 local terms energy: -130.308121 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -40.164 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -382.873292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.873292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262812 (E_RNA) where: Base-Base interactions energy: -256.561 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.174 local terms energy: -126.528420 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -361.327802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216360 (E_RNA) where: Base-Base interactions energy: -239.286 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.353 local terms energy: -122.577362 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -344.980850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.980850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349076 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.192 local terms energy: -124.604233 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -358.099143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200588 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.657 local terms energy: -110.884218 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -23.331 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: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -490.683829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.073785 (E_RNA) where: Base-Base interactions energy: -327.355 where: short stacking energy: -150.370 Base-Backbone interact. energy: 0.004 local terms energy: -163.722929 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -460.044035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.689079 (E_RNA) where: Base-Base interactions energy: -304.142 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.051 local terms energy: -156.496015 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -448.648625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723500 (E_RNA) where: Base-Base interactions energy: -301.676 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.379 local terms energy: -146.668054 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -37.489 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: 463 Temperature: 1.050000 Total energy: -447.183608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.183608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.607675 (E_RNA) where: Base-Base interactions energy: -290.282 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.345 local terms energy: -156.980290 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -415.597972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.597972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.328410 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.668 local terms energy: -148.274801 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -399.445916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.445916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.885637 (E_RNA) where: Base-Base interactions energy: -261.564 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.247 local terms energy: -138.074712 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -389.373672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.450153 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.759 local terms energy: -133.873075 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -354.780778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.780778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497510 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -104.218 Base-Backbone interact. energy: 1.247 local terms energy: -121.849277 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -347.849557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.252179 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.481 local terms energy: -117.038297 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -21.015 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -340.320078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.320078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770238 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -96.405 Base-Backbone interact. energy: -0.373 local terms energy: -98.672571 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -25.732 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -477.098020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553537 (E_RNA) where: Base-Base interactions energy: -315.238 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.775 local terms energy: -161.540210 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.661 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -467.970703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.970703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.038731 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.430 local terms energy: -145.815728 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -40.242 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -458.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021131 (E_RNA) where: Base-Base interactions energy: -306.665 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.236 local terms energy: -152.120631 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.488 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -435.947913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.272512 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.911 local terms energy: -148.231300 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -429.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.583670 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.923 local terms energy: -131.547134 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -36.358 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -405.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326099 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.072 local terms energy: -144.869337 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.156 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -402.640709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.029290 (E_RNA) where: Base-Base interactions energy: -269.992 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.145 local terms energy: -132.892184 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -34.938 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: 464 Temperature: 1.250000 Total energy: -376.294074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280127 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.874 local terms energy: -138.856775 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -362.730781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.618197 (E_RNA) where: Base-Base interactions energy: -246.767 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.382 local terms energy: -116.469230 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -332.103882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.621580 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -92.434 Base-Backbone interact. energy: -1.515 local terms energy: -106.259398 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -482.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.338929 (E_RNA) where: Base-Base interactions energy: -314.583 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.199 local terms energy: -168.556942 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -46.400 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -456.330902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.330902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.410620 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.269 local terms energy: -138.804611 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -37.834 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -452.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054579 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.164 local terms energy: -153.576569 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -418.423249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.423249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.722851 (E_RNA) where: Base-Base interactions energy: -280.593 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.486 local terms energy: -137.643979 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -418.831957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.831957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.019084 (E_RNA) where: Base-Base interactions energy: -273.093 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.160 local terms energy: -145.765957 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -35.685 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -422.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.257740 (E_RNA) where: Base-Base interactions energy: -295.295 where: short stacking energy: -125.313 Base-Backbone interact. energy: 2.417 local terms energy: -129.379837 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.647 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: 465 Temperature: 1.200000 Total energy: -388.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.882542 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -101.742 Base-Backbone interact. energy: -1.279 local terms energy: -128.996474 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -34.522 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -380.082644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.082644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.420714 (E_RNA) where: Base-Base interactions energy: -253.750 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.422 local terms energy: -126.248732 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -32.460 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -367.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.939547 (E_RNA) where: Base-Base interactions energy: -230.068 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.394 local terms energy: -137.477082 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -31.820 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: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -360.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770042 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.499 local terms energy: -114.236734 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -476.595181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020524 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.129 local terms energy: -158.620867 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -38.254 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -476.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507282 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.290 local terms energy: -154.840507 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -45.274 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: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -421.503833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.928312 (E_RNA) where: Base-Base interactions energy: -283.282 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.391 local terms energy: -138.255640 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -38.373 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -426.678641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.678641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.277430 (E_RNA) where: Base-Base interactions energy: -280.068 where: short stacking energy: -128.276 Base-Backbone interact. energy: 0.399 local terms energy: -147.608603 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -428.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297927 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.651 local terms energy: -150.150906 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -388.489480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.489480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.722057 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.045 local terms energy: -135.058623 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -35.565 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -387.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.116278 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.150 local terms energy: -133.880193 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -29.886 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -373.664381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964686 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.397 local terms energy: -125.436591 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -358.370525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.370525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.230049 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.123 local terms energy: -115.751585 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -24.068 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -335.249378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.418190 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.314 local terms energy: -109.444344 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -477.971304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084513 (E_RNA) where: Base-Base interactions energy: -315.688 where: short stacking energy: -149.837 Base-Backbone interact. energy: 0.054 local terms energy: -162.450647 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.185 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: 467 Temperature: 0.950000 Total energy: -482.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.113599 (E_RNA) where: Base-Base interactions energy: -326.793 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.059 local terms energy: -156.261615 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.116 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -403.689218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.689218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.957420 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.072 local terms energy: -138.322242 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -433.841052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.841052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.137283 (E_RNA) where: Base-Base interactions energy: -294.549 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.863 local terms energy: -138.725792 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -430.905881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.905881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.582898 (E_RNA) where: Base-Base interactions energy: -279.608 where: short stacking energy: -120.733 Base-Backbone interact. energy: -1.642 local terms energy: -150.333093 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -38.388 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -401.830834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.830834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108881 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.649 local terms energy: -130.226054 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -34.759 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -380.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.253705 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -109.421 Base-Backbone interact. energy: -2.109 local terms energy: -126.831851 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -27.192 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -366.096127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.096127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860701 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.170 local terms energy: -117.927432 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -367.112869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377070 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.117 local terms energy: -125.589132 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -28.195 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -351.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.891823 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -98.850 Base-Backbone interact. energy: 0.677 local terms energy: -128.778470 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -29.087 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -501.195936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.216793 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.810 local terms energy: -164.492751 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.687 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -470.949772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.949772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.225578 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.737 local terms energy: -155.771201 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -44.311 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -454.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.626201 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.601 local terms energy: -148.633532 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -425.230567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.980419 (E_RNA) where: Base-Base interactions energy: -283.505 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.161 local terms energy: -142.315142 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.214 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -431.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.977647 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.190 local terms energy: -139.458165 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -389.885818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.885818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.045883 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -100.171 Base-Backbone interact. energy: -1.358 local terms energy: -131.557488 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.629 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -406.492675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.492675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.783972 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -110.098 Base-Backbone interact. energy: -0.055 local terms energy: -140.948294 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.677 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -369.868704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.868704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057290 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -101.929 Base-Backbone interact. energy: 1.193 local terms energy: -127.128091 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -25.493 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -387.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940614 (E_RNA) where: Base-Base interactions energy: -258.986 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.293 local terms energy: -130.662234 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -350.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.139044 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -89.371 Base-Backbone interact. energy: -0.395 local terms energy: -110.860693 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -497.035947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.035947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.116007 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.339 local terms energy: -169.107258 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.073 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -478.735347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.735347 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.658 local terms energy: -158.567134 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.156 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: 469 Temperature: 1.000000 Total energy: -477.933297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.824872 (E_RNA) where: Base-Base interactions energy: -322.623 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.008 local terms energy: -156.193670 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -438.339308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.339308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177803 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.598 local terms energy: -135.449537 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -33.991 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -431.462328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.462328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647290 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.808 local terms energy: -141.602887 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.783 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -379.526236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.526236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.029210 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -105.677 Base-Backbone interact. energy: 0.857 local terms energy: -133.065163 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.221 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -370.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.055019 (E_RNA) where: Base-Base interactions energy: -242.833 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.606 local terms energy: -127.615361 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -30.797 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -389.421458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.421458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.621973 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.059 local terms energy: -133.268522 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -37.316 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -335.201485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.201485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247706 (E_RNA) where: Base-Base interactions energy: -232.572 where: short stacking energy: -96.750 Base-Backbone interact. energy: 1.173 local terms energy: -104.848634 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -349.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.759352 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -105.169 Base-Backbone interact. energy: 0.170 local terms energy: -117.949491 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -497.417951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.790226 (E_RNA) where: Base-Base interactions energy: -332.997 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.345 local terms energy: -164.448090 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -483.302741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.488852 (E_RNA) where: Base-Base interactions energy: -314.898 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.096 local terms energy: -168.495337 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.519 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -439.058782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.706476 (E_RNA) where: Base-Base interactions energy: -299.590 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.404 local terms energy: -139.712532 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -31.085 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -447.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.630397 (E_RNA) where: Base-Base interactions energy: -307.264 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.025 local terms energy: -140.341280 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -36.859 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -395.535739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849902 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -120.979 Base-Backbone interact. energy: 2.563 local terms energy: -129.083181 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -29.029 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -416.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.347119 (E_RNA) where: Base-Base interactions energy: -287.720 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.333 local terms energy: -129.294301 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -380.825063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216989 (E_RNA) where: Base-Base interactions energy: -252.035 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.171 local terms energy: -129.011871 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -32.069 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -358.429111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.429111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.209740 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.026 local terms energy: -135.055147 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -349.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704627 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -105.510 Base-Backbone interact. energy: 0.455 local terms energy: -119.559611 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -336.138805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.138805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.038120 (E_RNA) where: Base-Base interactions energy: -231.486 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.148 local terms energy: -109.404578 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -490.830125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776250 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -145.560 Base-Backbone interact. energy: -1.067 local terms energy: -168.693745 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -496.830060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.055887 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.300 local terms energy: -154.121518 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.856 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: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -457.264325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.264325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517455 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.164 local terms energy: -146.233833 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -409.321032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.106705 (E_RNA) where: Base-Base interactions energy: -277.648 where: short stacking energy: -116.449 Base-Backbone interact. energy: 1.237 local terms energy: -133.695323 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -417.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325172 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.145 local terms energy: -142.415328 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -396.569548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.569548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.744874 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.371 local terms energy: -135.830676 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -357.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.988881 (E_RNA) where: Base-Base interactions energy: -245.154 where: short stacking energy: -96.699 Base-Backbone interact. energy: -1.287 local terms energy: -112.547818 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -368.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.930951 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.266 local terms energy: -117.660199 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -23.063 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -359.675495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.616116 (E_RNA) where: Base-Base interactions energy: -240.854 where: short stacking energy: -98.261 Base-Backbone interact. energy: 0.547 local terms energy: -120.309185 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -336.901420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.901420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117857 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.120 local terms energy: -115.675137 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 6.216 (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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -491.324502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.531158 (E_RNA) where: Base-Base interactions energy: -329.504 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.241 local terms energy: -161.785364 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -42.417 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -479.341101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.341101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457585 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -136.066 Base-Backbone interact. energy: -1.135 local terms energy: -153.665560 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -451.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345872 (E_RNA) where: Base-Base interactions energy: -304.848 where: short stacking energy: -132.730 Base-Backbone interact. energy: -1.028 local terms energy: -145.469283 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -37.399 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -444.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357748 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.371 local terms energy: -152.065109 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -441.589083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.589083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.701262 (E_RNA) where: Base-Base interactions energy: -296.143 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.174 local terms energy: -145.383525 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -39.227 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -388.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.910627 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.269 local terms energy: -130.022748 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -389.844742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907072 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.310 local terms energy: -125.612986 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -366.928563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.559469 (E_RNA) where: Base-Base interactions energy: -253.118 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.413 local terms energy: -114.028157 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -352.466262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.466262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.689068 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -102.875 Base-Backbone interact. energy: 1.272 local terms energy: -113.159976 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -33.210 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -369.624267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.624267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.153568 (E_RNA) where: Base-Base interactions energy: -237.865 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.681 local terms energy: -131.607690 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -485.616181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.362529 (E_RNA) where: Base-Base interactions energy: -317.427 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.053 local terms energy: -168.883053 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -45.504 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -489.083814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.083814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611800 (E_RNA) where: Base-Base interactions energy: -323.245 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.105 local terms energy: -166.262484 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.211 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: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -440.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.350222 (E_RNA) where: Base-Base interactions energy: -286.086 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.278 local terms energy: -154.986669 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.190 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -446.446374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.446374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761680 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.159 local terms energy: -137.864519 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.269 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -416.101468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.101468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398017 (E_RNA) where: Base-Base interactions energy: -267.206 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.448 local terms energy: -148.744077 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -38.463 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: 473 Temperature: 1.150000 Total energy: -385.857716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.857716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085657 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.446 local terms energy: -134.294552 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -363.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254567 (E_RNA) where: Base-Base interactions energy: -241.435 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.714 local terms energy: -122.105451 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -367.064417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462377 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.427 local terms energy: -125.595123 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -28.094 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -364.047321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.403980 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -106.948 Base-Backbone interact. energy: -1.836 local terms energy: -127.139048 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -29.435 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -338.978901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201498 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -101.217 Base-Backbone interact. energy: -1.136 local terms energy: -108.979425 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -492.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.219503 (E_RNA) where: Base-Base interactions energy: -327.065 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.221 local terms energy: -164.933841 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -464.304849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.304849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.044668 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.101 local terms energy: -148.800865 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -39.584 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: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -447.795518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.073857 (E_RNA) where: Base-Base interactions energy: -292.914 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.099 local terms energy: -154.061754 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -40.320 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -442.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684501 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.383 local terms energy: -150.726861 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.025 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -428.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.934023 (E_RNA) where: Base-Base interactions energy: -282.322 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.266 local terms energy: -146.345759 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -411.783937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.783937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531330 (E_RNA) where: Base-Base interactions energy: -267.446 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.386 local terms energy: -144.698721 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -382.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498486 (E_RNA) where: Base-Base interactions energy: -254.070 where: short stacking energy: -110.885 Base-Backbone interact. energy: 0.996 local terms energy: -129.424521 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -35.070 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -355.574781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.574781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.025723 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.561 local terms energy: -119.711147 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -25.122 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -346.924845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.924845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.673746 (E_RNA) where: Base-Base interactions energy: -242.158 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.110 local terms energy: -105.405601 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -308.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.438976 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -82.528 Base-Backbone interact. energy: -1.288 local terms energy: -100.102681 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -492.674741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755296 (E_RNA) where: Base-Base interactions energy: -326.416 where: short stacking energy: -151.638 Base-Backbone interact. energy: -1.331 local terms energy: -165.008717 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -43.777 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -478.371480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.371480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.819755 (E_RNA) where: Base-Base interactions energy: -320.967 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.078 local terms energy: -157.775162 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.087 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -466.795824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.795824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.946406 (E_RNA) where: Base-Base interactions energy: -306.826 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.100 local terms energy: -160.020117 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -42.345 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -442.849500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.849500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.792669 (E_RNA) where: Base-Base interactions energy: -292.976 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.932 local terms energy: -149.885238 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -429.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881278 (E_RNA) where: Base-Base interactions energy: -290.040 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.128 local terms energy: -140.712680 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.561 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -413.646174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.646174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.077569 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.189 local terms energy: -130.555138 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -381.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.023464 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.750 local terms energy: -133.092997 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -35.574 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -349.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.659237 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.177 local terms energy: -124.367769 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -359.495069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715010 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -102.147 Base-Backbone interact. energy: 3.265 local terms energy: -125.519004 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -22.395 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -334.925478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.925478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.505093 (E_RNA) where: Base-Base interactions energy: -223.334 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.142 local terms energy: -112.028867 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -27.710 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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -479.468402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562060 (E_RNA) where: Base-Base interactions energy: -321.903 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.842 local terms energy: -156.816765 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -42.707 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: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -488.182264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.182264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254838 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.474 local terms energy: -160.025508 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -47.425 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -462.999599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.999599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193608 (E_RNA) where: Base-Base interactions energy: -308.400 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.033 local terms energy: -154.760512 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -406.432369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.432369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.769956 (E_RNA) where: Base-Base interactions energy: -261.594 where: short stacking energy: -109.808 Base-Backbone interact. energy: -1.145 local terms energy: -144.030794 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -456.703008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.703008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.360510 (E_RNA) where: Base-Base interactions energy: -305.286 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.828 local terms energy: -151.245958 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -42.618 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -405.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.122037 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.956 local terms energy: -131.180203 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -33.753 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -376.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.521051 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.236 local terms energy: -130.967459 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -28.052 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -373.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.908146 (E_RNA) where: Base-Base interactions energy: -248.032 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.616 local terms energy: -125.259544 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -28.251 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -358.140805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.140805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068230 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.644 local terms energy: -112.401813 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -27.466 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -321.680043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.680043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.815994 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.662 local terms energy: -117.582702 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -478.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.481191 (E_RNA) where: Base-Base interactions energy: -310.888 where: short stacking energy: -149.920 Base-Backbone interact. energy: 0.260 local terms energy: -167.853607 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -480.360208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.710597 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.414 local terms energy: -155.883595 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.423 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: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -440.712419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.916958 (E_RNA) where: Base-Base interactions energy: -290.673 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.149 local terms energy: -150.094686 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -40.209 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -439.277605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.647291 (E_RNA) where: Base-Base interactions energy: -299.486 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.557 local terms energy: -140.717885 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -33.256 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -401.761648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.761648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769890 (E_RNA) where: Base-Base interactions energy: -266.510 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.536 local terms energy: -135.723669 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -404.946181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.946181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.168042 (E_RNA) where: Base-Base interactions energy: -268.189 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.842 local terms energy: -136.137403 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.343 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -390.285520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.285520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.551732 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -109.665 Base-Backbone interact. energy: -0.136 local terms energy: -126.070987 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -29.654 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: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -376.490800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967427 (E_RNA) where: Base-Base interactions energy: -246.965 where: short stacking energy: -106.604 Base-Backbone interact. energy: -1.006 local terms energy: -128.996671 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -371.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633801 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -113.102 Base-Backbone interact. energy: 0.769 local terms energy: -120.038313 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -336.194212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.194212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744522 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -82.774 Base-Backbone interact. energy: -1.185 local terms energy: -121.462318 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -483.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437343 (E_RNA) where: Base-Base interactions energy: -331.065 where: short stacking energy: -150.628 Base-Backbone interact. energy: 0.164 local terms energy: -152.536785 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -482.044042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281973 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -134.866 Base-Backbone interact. energy: 1.071 local terms energy: -158.088650 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -46.712 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -439.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996688 (E_RNA) where: Base-Base interactions energy: -291.075 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.370 local terms energy: -148.551472 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -37.554 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: 478 Temperature: 1.050000 Total energy: -425.654468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.654468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.909222 (E_RNA) where: Base-Base interactions energy: -279.833 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.460 local terms energy: -145.616797 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.473 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -415.027912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.937976 (E_RNA) where: Base-Base interactions energy: -272.869 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.164 local terms energy: -142.904925 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -392.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.836683 (E_RNA) where: Base-Base interactions energy: -257.898 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.398 local terms energy: -134.540953 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -25.031 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -401.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.257748 (E_RNA) where: Base-Base interactions energy: -264.665 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.184 local terms energy: -137.408737 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -373.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312670 (E_RNA) where: Base-Base interactions energy: -242.219 where: short stacking energy: -108.968 Base-Backbone interact. energy: -1.319 local terms energy: -129.774725 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.481 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -346.020021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.020021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721684 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -94.317 Base-Backbone interact. energy: -1.055 local terms energy: -123.171782 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -342.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744556 (E_RNA) where: Base-Base interactions energy: -219.432 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.272 local terms energy: -123.040745 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -24.358 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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -485.903664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008905 (E_RNA) where: Base-Base interactions energy: -318.530 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.629 local terms energy: -166.849291 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.522 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -479.257269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.339246 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.058 local terms energy: -159.209671 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -39.846 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: 479 Temperature: 1.000000 Total energy: -451.525213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.702760 (E_RNA) where: Base-Base interactions energy: -296.978 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.371 local terms energy: -154.353530 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -39.969 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -438.692922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.720245 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -129.079 Base-Backbone interact. energy: 0.304 local terms energy: -147.097370 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.710 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -409.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.824338 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -116.843 Base-Backbone interact. energy: 0.705 local terms energy: -139.140348 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -37.989 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -403.877065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.877065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000124 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -113.140 Base-Backbone interact. energy: -1.450 local terms energy: -139.897942 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -38.932 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: 479 Temperature: 1.200000 Total energy: -397.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.766864 (E_RNA) where: Base-Base interactions energy: -261.078 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.113 local terms energy: -137.576685 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -391.880627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323619 (E_RNA) where: Base-Base interactions energy: -261.028 where: short stacking energy: -108.502 Base-Backbone interact. energy: -1.112 local terms energy: -131.184225 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -334.201815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.413850 (E_RNA) where: Base-Base interactions energy: -213.297 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.348 local terms energy: -120.768384 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -29.715 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -355.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.605451 (E_RNA) where: Base-Base interactions energy: -244.125 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.680 local terms energy: -111.800455 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -486.393384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517322 (E_RNA) where: Base-Base interactions energy: -326.979 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.136 local terms energy: -159.402569 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -45.921 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -480.278990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.836354 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.072 local terms energy: -162.549590 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -453.880661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.880661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.568215 (E_RNA) where: Base-Base interactions energy: -299.179 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.442 local terms energy: -154.947913 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -43.086 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -427.644996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.644996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.409052 (E_RNA) where: Base-Base interactions energy: -282.751 where: short stacking energy: -138.392 Base-Backbone interact. energy: -0.144 local terms energy: -145.514313 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -410.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.985250 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.784 local terms energy: -136.436492 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -431.011953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.011953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.394568 (E_RNA) where: Base-Base interactions energy: -284.333 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.423 local terms energy: -146.639021 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -388.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063855 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -113.234 Base-Backbone interact. energy: 2.028 local terms energy: -126.811529 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -385.264885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.264885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446916 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.859 local terms energy: -130.629454 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -27.613 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -373.805828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.384886 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.160 local terms energy: -126.070457 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -341.198049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.198049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.994129 (E_RNA) where: Base-Base interactions energy: -228.261 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.120 local terms energy: -113.612611 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -481.945490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221811 (E_RNA) where: Base-Base interactions energy: -321.010 where: short stacking energy: -147.738 Base-Backbone interact. energy: -1.644 local terms energy: -159.567090 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -466.145947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.290907 (E_RNA) where: Base-Base interactions energy: -308.955 where: short stacking energy: -130.643 Base-Backbone interact. energy: 0.209 local terms energy: -157.544607 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.544 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: 481 Temperature: 1.000000 Total energy: -458.531553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.531553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824168 (E_RNA) where: Base-Base interactions energy: -302.072 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.003 local terms energy: -156.749684 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -43.579 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -428.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547853 (E_RNA) where: Base-Base interactions energy: -286.912 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.092 local terms energy: -141.544270 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.390 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -390.445933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.445933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.504564 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.100 local terms energy: -145.316984 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -35.390 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -453.733481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.733481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237165 (E_RNA) where: Base-Base interactions energy: -307.797 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.031 local terms energy: -146.409035 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -43.157 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -399.150867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.373392 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -116.612 Base-Backbone interact. energy: 2.044 local terms energy: -128.016034 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -32.989 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: 481 Temperature: 1.250000 Total energy: -362.147309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.147309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.511167 (E_RNA) where: Base-Base interactions energy: -244.917 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.100 local terms energy: -117.493914 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -370.455322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.700878 (E_RNA) where: Base-Base interactions energy: -258.925 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.449 local terms energy: -111.326753 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -26.968 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: 481 Temperature: 1.350000 Total energy: -332.615531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.615531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.847525 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.076 local terms energy: -106.794854 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -18.012 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: 482 Temperature: 0.900000 Total energy: -479.558724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.558724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.652299 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.138 local terms energy: -150.603059 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.598 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -464.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.374719 (E_RNA) where: Base-Base interactions energy: -306.037 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.511 local terms energy: -157.826798 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -42.481 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -464.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600108 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.752 local terms energy: -156.633892 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.176 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -427.495905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.495905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.083752 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.153 local terms energy: -136.714525 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -445.129500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.129500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.175471 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -128.682 Base-Backbone interact. energy: -0.333 local terms energy: -146.775655 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -42.047 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -380.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251643 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -112.825 Base-Backbone interact. energy: -1.242 local terms energy: -133.323345 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -392.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156466 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.105 local terms energy: -136.455759 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -33.512 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -368.406591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.406591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.839610 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -106.272 Base-Backbone interact. energy: -1.348 local terms energy: -128.978978 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -365.577762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.002018 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.315 local terms energy: -115.826904 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -27.488 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -346.431649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034604 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.251 local terms energy: -104.407692 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -493.781478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911393 (E_RNA) where: Base-Base interactions energy: -331.907 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.477 local terms energy: -161.527337 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -44.820 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -474.038810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140996 (E_RNA) where: Base-Base interactions energy: -315.266 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.806 local terms energy: -158.069272 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -39.406 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -466.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.398319 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -145.479 Base-Backbone interact. energy: 0.152 local terms energy: -151.193153 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.973 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -440.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.726569 (E_RNA) where: Base-Base interactions energy: -288.992 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.598 local terms energy: -152.136185 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -413.487879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.487879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.148816 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.120 local terms energy: -154.551454 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -383.682939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109508 (E_RNA) where: Base-Base interactions energy: -250.379 where: short stacking energy: -107.406 Base-Backbone interact. energy: 1.170 local terms energy: -134.899970 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -22.569 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -370.553823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.553823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125640 (E_RNA) where: Base-Base interactions energy: -239.091 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.367 local terms energy: -131.667422 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -379.398269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.398269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069895 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -104.872 Base-Backbone interact. energy: -2.119 local terms energy: -128.115293 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -361.164278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.465895 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -109.288 Base-Backbone interact. energy: -1.363 local terms energy: -113.547963 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -335.903522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.903522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.406982 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.182 local terms energy: -117.390547 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -482.912437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144766 (E_RNA) where: Base-Base interactions energy: -321.861 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.205 local terms energy: -161.079246 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -479.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774555 (E_RNA) where: Base-Base interactions energy: -319.333 where: short stacking energy: -149.593 Base-Backbone interact. energy: -1.128 local terms energy: -159.313376 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -42.843 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -469.099589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286015 (E_RNA) where: Base-Base interactions energy: -316.778 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.898 local terms energy: -151.610891 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -42.412 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -465.814886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.814886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.317298 (E_RNA) where: Base-Base interactions energy: -302.537 where: short stacking energy: -137.881 Base-Backbone interact. energy: -1.163 local terms energy: -162.617143 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -390.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.991000 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -108.293 Base-Backbone interact. energy: 0.675 local terms energy: -139.333940 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -27.818 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -399.617657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.617657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.106068 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.784 local terms energy: -127.282041 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -387.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.018287 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -112.989 Base-Backbone interact. energy: 0.264 local terms energy: -131.444948 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -365.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.286417 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.327 local terms energy: -125.566836 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -343.845306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.092363 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -95.327 Base-Backbone interact. energy: 0.843 local terms energy: -115.892392 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -327.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587331 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -83.585 Base-Backbone interact. energy: -2.643 local terms energy: -125.320554 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 4.173 (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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -482.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.254030 (E_RNA) where: Base-Base interactions energy: -321.413 where: short stacking energy: -131.379 Base-Backbone interact. energy: 0.326 local terms energy: -162.167411 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -488.824623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140045 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.440 local terms energy: -163.904886 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -465.301486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.301486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537087 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.153 local terms energy: -154.970309 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -40.346 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -459.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.121860 (E_RNA) where: Base-Base interactions energy: -301.041 where: short stacking energy: -131.138 Base-Backbone interact. energy: -1.055 local terms energy: -157.025561 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.278 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -411.232907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.232907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.529833 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.710 local terms energy: -137.061756 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -31.286 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -400.237238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.237238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765202 (E_RNA) where: Base-Base interactions energy: -268.697 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.055 local terms energy: -132.013174 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -36.432 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -375.748013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.748013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.446761 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.538 local terms energy: -128.663094 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -33.194 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -355.210633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.210633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649218 (E_RNA) where: Base-Base interactions energy: -219.377 where: short stacking energy: -89.648 Base-Backbone interact. energy: 1.722 local terms energy: -137.993870 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -350.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.334401 (E_RNA) where: Base-Base interactions energy: -234.141 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.248 local terms energy: -115.945218 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -26.025 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -324.859454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.734242 (E_RNA) where: Base-Base interactions energy: -209.535 where: short stacking energy: -94.938 Base-Backbone interact. energy: -1.326 local terms energy: -123.872609 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -488.039069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.162139 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.644 local terms energy: -167.437474 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -47.545 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -471.046174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290097 (E_RNA) where: Base-Base interactions energy: -321.497 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.511 local terms energy: -149.282884 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -448.947261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.033157 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.099 local terms energy: -149.950040 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -40.769 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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -450.054018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356740 (E_RNA) where: Base-Base interactions energy: -302.257 where: short stacking energy: -140.673 Base-Backbone interact. energy: 1.310 local terms energy: -149.408935 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -41.803 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: 486 Temperature: 1.100000 Total energy: -402.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.599608 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.195 local terms energy: -146.170866 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -36.291 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -397.058535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.058535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.229478 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.260 local terms energy: -138.121972 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -37.438 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -395.996908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.761436 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.074 local terms energy: -128.454475 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -398.756186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.756186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.651012 (E_RNA) where: Base-Base interactions energy: -273.618 where: short stacking energy: -127.769 Base-Backbone interact. energy: 0.698 local terms energy: -126.731314 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -347.048870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.048870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938506 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.151 local terms energy: -125.046182 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -326.649091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.016763 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -87.925 Base-Backbone interact. energy: 0.281 local terms energy: -121.137294 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 4.368 (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: 487 Temperature: 0.900000 Total energy: -498.621448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.905022 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -138.460 Base-Backbone interact. energy: 0.155 local terms energy: -171.798330 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -466.664868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.664868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839576 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.229 local terms energy: -151.849212 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -474.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.681357 (E_RNA) where: Base-Base interactions energy: -317.706 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.053 local terms energy: -156.922525 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -45.411 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: 487 Temperature: 1.050000 Total energy: -446.793239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.793239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.436018 (E_RNA) where: Base-Base interactions energy: -303.229 where: short stacking energy: -129.234 Base-Backbone interact. energy: 0.364 local terms energy: -144.571433 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -413.878049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.167834 (E_RNA) where: Base-Base interactions energy: -280.359 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.091 local terms energy: -133.717911 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -410.025429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.095845 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.046 local terms energy: -140.408124 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -33.086 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -362.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374404 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.292 local terms energy: -125.921374 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -392.312948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460611 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.857 local terms energy: -121.813944 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -330.009256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.009256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.783404 (E_RNA) where: Base-Base interactions energy: -216.166 where: short stacking energy: -87.488 Base-Backbone interact. energy: -1.051 local terms energy: -115.566484 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -321.358722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.358722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134700 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -97.150 Base-Backbone interact. energy: 3.265 local terms energy: -96.663351 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -26.111 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -491.378032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.378032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510312 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -144.322 Base-Backbone interact. energy: 0.893 local terms energy: -166.163036 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.155 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -462.502489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.502489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.337109 (E_RNA) where: Base-Base interactions energy: -310.410 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.293 local terms energy: -152.633204 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -469.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085402 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.266 local terms energy: -157.656181 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -40.160 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -438.718659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.814840 (E_RNA) where: Base-Base interactions energy: -286.445 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.269 local terms energy: -152.100648 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -440.352703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.352703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.784828 (E_RNA) where: Base-Base interactions energy: -287.815 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.224 local terms energy: -152.745911 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -393.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636564 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.116 local terms energy: -133.478069 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -35.608 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -402.465039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.465039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.113123 (E_RNA) where: Base-Base interactions energy: -272.460 where: short stacking energy: -113.263 Base-Backbone interact. energy: 0.664 local terms energy: -131.316893 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -32.196 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -374.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.161909 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -94.308 Base-Backbone interact. energy: 0.549 local terms energy: -132.167646 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -352.190838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.190838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097880 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.215 local terms energy: -129.965164 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -335.409637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.409637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.420460 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -83.675 Base-Backbone interact. energy: 1.279 local terms energy: -125.273550 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -25.610 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -488.695178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.328842 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.109 local terms energy: -167.740974 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -490.094658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.094658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.332380 (E_RNA) where: Base-Base interactions energy: -321.368 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.269 local terms energy: -168.695039 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -45.033 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -454.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.230538 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.571 local terms energy: -150.620800 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -434.586222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.586222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.591183 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.526 local terms energy: -133.156364 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -40.679 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -415.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.557022 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.579 local terms energy: -146.950553 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.653 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: 489 Temperature: 1.150000 Total energy: -408.556688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.864577 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.486 local terms energy: -137.123517 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -380.182053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.325255 (E_RNA) where: Base-Base interactions energy: -246.344 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.089 local terms energy: -134.892282 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -360.543577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.543577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052022 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -104.341 Base-Backbone interact. energy: -1.449 local terms energy: -126.060322 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -365.003682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.003682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.385006 (E_RNA) where: Base-Base interactions energy: -239.622 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.020 local terms energy: -126.743045 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -343.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.167528 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -105.996 Base-Backbone interact. energy: 0.099 local terms energy: -111.024152 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -501.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206992 (E_RNA) where: Base-Base interactions energy: -333.149 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.256 local terms energy: -168.801849 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.212 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: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -482.815581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922182 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.508 local terms energy: -159.185091 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.847 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -448.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778105 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.431 local terms energy: -155.475967 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.638 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: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -426.372631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.770787 (E_RNA) where: Base-Base interactions energy: -271.595 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.098 local terms energy: -155.077921 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -458.943125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.943125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071928 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -138.061 Base-Backbone interact. energy: 0.235 local terms energy: -156.053643 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -45.928 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -400.805855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.805855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.140821 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.367 local terms energy: -140.264481 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -34.850 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: 490 Temperature: 1.200000 Total energy: -390.816369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.240467 (E_RNA) where: Base-Base interactions energy: -259.912 where: short stacking energy: -104.762 Base-Backbone interact. energy: -1.385 local terms energy: -129.943558 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -359.804461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.804461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800119 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -97.112 Base-Backbone interact. energy: 0.185 local terms energy: -135.116512 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -328.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.551088 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -91.134 Base-Backbone interact. energy: -0.568 local terms energy: -113.456951 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -22.372 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -336.752751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.752751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.175079 (E_RNA) where: Base-Base interactions energy: -219.154 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.306 local terms energy: -118.715058 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -492.326265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.381019 (E_RNA) where: Base-Base interactions energy: -320.886 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.772 local terms energy: -170.722982 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -45.122 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: 491 Temperature: 0.950000 Total energy: -487.218603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424563 (E_RNA) where: Base-Base interactions energy: -319.527 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.080 local terms energy: -167.817302 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.142 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -451.543530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.543530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664725 (E_RNA) where: Base-Base interactions energy: -290.759 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.485 local terms energy: -160.421140 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -42.449 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -444.444842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.444842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986950 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.965 local terms energy: -151.927648 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.376 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: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -432.811924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.811924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.996264 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.228 local terms energy: -129.540588 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -43.625 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -390.347128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.637203 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -117.045 Base-Backbone interact. energy: 2.469 local terms energy: -138.906573 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -394.998752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.300111 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.073 local terms energy: -136.162393 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -372.835360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.028528 (E_RNA) where: Base-Base interactions energy: -253.310 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.379 local terms energy: -119.339374 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -27.461 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -332.909725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.909725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.691295 (E_RNA) where: Base-Base interactions energy: -210.799 where: short stacking energy: -87.399 Base-Backbone interact. energy: 0.029 local terms energy: -122.921047 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -21.786 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -336.156101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.156101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612815 (E_RNA) where: Base-Base interactions energy: -214.248 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.412 local terms energy: -122.952821 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -488.753946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044366 (E_RNA) where: Base-Base interactions energy: -329.527 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.287 local terms energy: -159.230809 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -44.936 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: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -490.127185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357328 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.314 local terms energy: -158.768655 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -464.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.121286 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.602 local terms energy: -155.956873 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -42.643 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -444.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405197 (E_RNA) where: Base-Base interactions energy: -291.771 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.780 local terms energy: -151.853508 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.229 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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -414.837438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.837438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932308 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -120.873 Base-Backbone interact. energy: 0.548 local terms energy: -153.150187 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -400.534083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.534083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.622081 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.846 local terms energy: -130.764721 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -391.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958408 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.201 local terms energy: -111.745458 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -29.151 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: 492 Temperature: 1.250000 Total energy: -402.385205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.385205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.730245 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.115 local terms energy: -139.735456 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -41.601 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -349.417370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.417370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864662 (E_RNA) where: Base-Base interactions energy: -222.605 where: short stacking energy: -97.077 Base-Backbone interact. energy: -0.525 local terms energy: -126.734913 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -334.550297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.550297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.880069 (E_RNA) where: Base-Base interactions energy: -226.889 where: short stacking energy: -95.234 Base-Backbone interact. energy: 1.824 local terms energy: -109.815260 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -495.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483047 (E_RNA) where: Base-Base interactions energy: -323.421 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.596 local terms energy: -172.658649 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.185 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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -477.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.051401 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -149.309 Base-Backbone interact. energy: -1.084 local terms energy: -149.721149 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -474.655749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.707892 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.745 local terms energy: -156.515686 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.668 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -442.380191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.380191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.592504 (E_RNA) where: Base-Base interactions energy: -289.580 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.736 local terms energy: -152.276332 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.282 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -411.582061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.582061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.362068 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -121.072 Base-Backbone interact. energy: 0.273 local terms energy: -137.334940 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -415.375641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.531268 (E_RNA) where: Base-Base interactions energy: -273.479 where: short stacking energy: -118.298 Base-Backbone interact. energy: 2.228 local terms energy: -144.280264 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.830 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -395.869176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.869176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.355152 (E_RNA) where: Base-Base interactions energy: -265.347 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.288 local terms energy: -130.720339 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -35.312 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -356.933473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.933473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.180181 (E_RNA) where: Base-Base interactions energy: -244.133 where: short stacking energy: -105.833 Base-Backbone interact. energy: -1.497 local terms energy: -111.550690 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -24.668 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -357.794314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.794314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.733143 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.401 local terms energy: -127.093630 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -343.206124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718219 (E_RNA) where: Base-Base interactions energy: -232.859 where: short stacking energy: -90.613 Base-Backbone interact. energy: 2.335 local terms energy: -113.194012 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -488.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.150857 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.209 local terms energy: -163.979171 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -45.274 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: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -488.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.908788 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.382 local terms energy: -166.566498 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -448.491688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.491688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.991949 (E_RNA) where: Base-Base interactions energy: -303.469 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.341 local terms energy: -145.181909 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -445.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.055380 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.365 local terms energy: -139.833355 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -36.911 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -412.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.946132 (E_RNA) where: Base-Base interactions energy: -271.703 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.273 local terms energy: -140.970157 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -400.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887646 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.319 local terms energy: -139.587250 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -372.464566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.464566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052471 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -109.084 Base-Backbone interact. energy: -1.423 local terms energy: -123.125419 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -24.124 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -378.848916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.848916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426634 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.147 local terms energy: -131.869931 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -358.416265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.416265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.243785 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.742 local terms energy: -116.421970 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -322.551110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.551110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109210 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.238 local terms energy: -114.782616 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -24.862 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -488.116625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217641 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -146.208 Base-Backbone interact. energy: -1.285 local terms energy: -157.748549 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -43.728 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -456.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.207838 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.127 local terms energy: -147.348888 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -478.239467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631446 (E_RNA) where: Base-Base interactions energy: -316.994 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.820 local terms energy: -160.817621 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -441.453025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.453025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.811778 (E_RNA) where: Base-Base interactions energy: -305.859 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.133 local terms energy: -135.820453 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -412.682847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.682847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.054306 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.825 local terms energy: -137.657823 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -39.923 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -391.724563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.724563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928029 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.420 local terms energy: -127.241312 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -27.982 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: 495 Temperature: 1.200000 Total energy: -385.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.118313 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.931 local terms energy: -143.640636 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -32.611 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -380.171444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.171444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.015710 (E_RNA) where: Base-Base interactions energy: -253.579 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.669 local terms energy: -127.767697 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -354.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223414 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -97.227 Base-Backbone interact. energy: -0.188 local terms energy: -120.494779 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -346.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.254744 (E_RNA) where: Base-Base interactions energy: -230.123 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.525 local terms energy: -116.606739 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -498.948156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312404 (E_RNA) where: Base-Base interactions energy: -338.791 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.631 local terms energy: -159.890681 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -461.716256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.021419 (E_RNA) where: Base-Base interactions energy: -303.531 where: short stacking energy: -125.338 Base-Backbone interact. energy: 1.735 local terms energy: -161.224614 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -471.608429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.053837 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -130.945 Base-Backbone interact. energy: -1.537 local terms energy: -148.332662 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -43.777 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: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -447.279323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.279323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455089 (E_RNA) where: Base-Base interactions energy: -292.441 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.950 local terms energy: -155.963505 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -39.896 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -397.349326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.455688 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.248 local terms energy: -140.098371 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -414.709454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.709454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.266948 (E_RNA) where: Base-Base interactions energy: -271.986 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.096 local terms energy: -143.184252 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -379.882155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.882155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139824 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.587 local terms energy: -125.759582 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -370.961341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625106 (E_RNA) where: Base-Base interactions energy: -247.309 where: short stacking energy: -101.223 Base-Backbone interact. energy: 0.825 local terms energy: -125.141762 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -349.807833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.807833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.582670 (E_RNA) where: Base-Base interactions energy: -223.469 where: short stacking energy: -95.257 Base-Backbone interact. energy: 0.121 local terms energy: -127.234955 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -332.475358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.475358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.933448 (E_RNA) where: Base-Base interactions energy: -217.974 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.219 local terms energy: -114.740363 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -28.593 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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -486.835861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156845 (E_RNA) where: Base-Base interactions energy: -325.875 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.449 local terms energy: -160.832299 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.272 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -475.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.660887 (E_RNA) where: Base-Base interactions energy: -315.524 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.175 local terms energy: -159.962518 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.166 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -472.382147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948674 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.152 local terms energy: -160.291879 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -449.307560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.307560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.670196 (E_RNA) where: Base-Base interactions energy: -304.859 where: short stacking energy: -138.902 Base-Backbone interact. energy: 0.657 local terms energy: -145.467707 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -40.113 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -413.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.266453 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.447 local terms energy: -145.407397 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -34.841 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: 497 Temperature: 1.150000 Total energy: -385.209923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234005 (E_RNA) where: Base-Base interactions energy: -248.417 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.477 local terms energy: -136.340272 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -32.372 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -362.830527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.830527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578678 (E_RNA) where: Base-Base interactions energy: -232.709 where: short stacking energy: -106.109 Base-Backbone interact. energy: 0.297 local terms energy: -132.166776 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -362.166315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.166315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.333374 (E_RNA) where: Base-Base interactions energy: -238.978 where: short stacking energy: -97.742 Base-Backbone interact. energy: -1.717 local terms energy: -121.638820 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -29.535 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: 497 Temperature: 1.300000 Total energy: -364.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.821907 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -100.809 Base-Backbone interact. energy: -1.959 local terms energy: -118.671720 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -26.315 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: 497 Temperature: 1.350000 Total energy: -342.269598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506061 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.104 local terms energy: -111.719205 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -482.587669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.587669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.635828 (E_RNA) where: Base-Base interactions energy: -326.277 where: short stacking energy: -142.544 Base-Backbone interact. energy: 0.039 local terms energy: -156.397913 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -41.647 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -476.919261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.919261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035829 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.138 local terms energy: -156.973415 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -42.380 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -472.639285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.639285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.887571 (E_RNA) where: Base-Base interactions energy: -311.331 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.310 local terms energy: -161.246199 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.256 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -453.407772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.578383 (E_RNA) where: Base-Base interactions energy: -314.295 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.077 local terms energy: -139.206231 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -395.196642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536439 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -128.167 Base-Backbone interact. energy: -1.162 local terms energy: -132.322700 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -36.122 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -397.514413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.514413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762835 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.213 local terms energy: -135.029130 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.471 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -396.047671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.047671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305093 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.204 local terms energy: -136.803399 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -32.516 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: 498 Temperature: 1.250000 Total energy: -371.580072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.996928 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -109.005 Base-Backbone interact. energy: -0.563 local terms energy: -134.210498 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -377.504057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.621687 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -109.401 Base-Backbone interact. energy: 1.141 local terms energy: -124.066567 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -343.798462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.798462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113912 (E_RNA) where: Base-Base interactions energy: -217.385 where: short stacking energy: -95.108 Base-Backbone interact. energy: 0.608 local terms energy: -127.336725 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -502.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112029 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.648 local terms energy: -169.156530 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.286 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: 499 Temperature: 0.950000 Total energy: -472.917877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.029333 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.133 local terms energy: -162.920705 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -465.523198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.523198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580123 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.090 local terms energy: -157.860153 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -42.797 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -433.909986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999764 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.126 local terms energy: -147.527337 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -42.426 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -426.404516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.572150 (E_RNA) where: Base-Base interactions energy: -281.914 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.672 local terms energy: -143.985696 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.947 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -415.596544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.596544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.674892 (E_RNA) where: Base-Base interactions energy: -286.242 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.207 local terms energy: -130.225829 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -400.976510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.976510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.707811 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.179 local terms energy: -131.131333 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -372.638330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.865046 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.861 local terms energy: -119.350190 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -31.784 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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -360.464393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.458693 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -106.488 Base-Backbone interact. energy: -0.269 local terms energy: -115.579070 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -342.941742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.368513 (E_RNA) where: Base-Base interactions energy: -239.855 where: short stacking energy: -102.486 Base-Backbone interact. energy: 1.025 local terms energy: -104.538032 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -29.492 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -493.642594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716291 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.053 local terms energy: -166.790544 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.443 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -500.717447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.717447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.925171 (E_RNA) where: Base-Base interactions energy: -339.235 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.392 local terms energy: -161.298356 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.399 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: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -447.097616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.097616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352278 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.933 local terms energy: -141.836762 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -444.445101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.658864 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.151 local terms energy: -148.634420 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.785 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -407.955918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.955918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.154924 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -115.519 Base-Backbone interact. energy: -1.208 local terms energy: -134.918808 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -34.831 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -399.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.526572 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.488 local terms energy: -141.873333 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -35.773 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: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -384.726582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.726582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.747527 (E_RNA) where: Base-Base interactions energy: -266.463 where: short stacking energy: -116.589 Base-Backbone interact. energy: 0.664 local terms energy: -120.947684 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -371.181620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.539170 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.279 local terms energy: -115.325540 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -31.950 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -349.279758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.279758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780881 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.585 local terms energy: -107.985810 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -332.138053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.240054 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.148 local terms energy: -117.347538 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -490.740536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.253900 (E_RNA) where: Base-Base interactions energy: -337.083 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.269 local terms energy: -153.901883 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -477.062871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.062871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124941 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.159 local terms energy: -159.742444 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -446.617180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.617180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003915 (E_RNA) where: Base-Base interactions energy: -290.115 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.103 local terms energy: -156.785052 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -440.625126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.625126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308630 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.484 local terms energy: -137.113550 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -414.623315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.623315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.256113 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.614 local terms energy: -148.108341 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -33.933 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -398.811128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.811128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.136951 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -117.574 Base-Backbone interact. energy: -2.025 local terms energy: -140.726995 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -41.312 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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -364.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.867133 (E_RNA) where: Base-Base interactions energy: -235.375 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.102 local terms energy: -129.390485 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -32.960 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -360.111702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.111702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512309 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.316 local terms energy: -126.419920 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -26.639 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: 501 Temperature: 1.300000 Total energy: -341.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.460017 (E_RNA) where: Base-Base interactions energy: -222.102 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.445 local terms energy: -119.912855 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.526 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -343.924099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.924099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.099142 (E_RNA) where: Base-Base interactions energy: -219.569 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.425 local terms energy: -125.105345 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26093170 moves confirmed later: 29419886 all moves confirmed: 55513056 percent of confirmed moves: 6.939132 current total energy: -458.255795 recalc. total energy: -458.255795 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25605729 moves confirmed later: 28751415 all moves confirmed: 54357144 percent of confirmed moves: 6.794643 current total energy: -441.668642 recalc. total energy: -441.668642 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25714058 moves confirmed later: 28874447 all moves confirmed: 54588505 percent of confirmed moves: 6.823563 current total energy: -393.038976 recalc. total energy: -393.038976 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26695369 moves confirmed later: 30278337 all moves confirmed: 56973706 percent of confirmed moves: 7.121713 current total energy: -377.330866 recalc. total energy: -377.330866 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25846978 moves confirmed later: 29080150 all moves confirmed: 54927128 percent of confirmed moves: 6.865891 current total energy: -334.541774 recalc. total energy: -334.541774 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28706626 moves confirmed later: 32956611 all moves confirmed: 61663237 percent of confirmed moves: 7.707905 current total energy: -311.602896 recalc. total energy: -311.602896 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 28269260 moves confirmed later: 32382425 all moves confirmed: 60651685 percent of confirmed moves: 7.581461 current total energy: -330.831873 recalc. total energy: -330.831873 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27016250 moves confirmed later: 30678865 all moves confirmed: 57695115 percent of confirmed moves: 7.211889 current total energy: -295.572843 recalc. total energy: -295.572843 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28101523 moves confirmed later: 32115722 all moves confirmed: 60217245 percent of confirmed moves: 7.527156 current total energy: -285.150615 recalc. total energy: -285.150615 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 27673017 moves confirmed later: 31580270 all moves confirmed: 59253287 percent of confirmed moves: 7.406661 current total energy: -291.875365 recalc. total energy: -291.875365 out arg RESULTS//1/ATF4-5aee83c2_01 Time of doing 8000000 iterations: 4718.886 seconds